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CHEMDIV-ZINC02843099

MMsINC code: MMs00888269

Type: Neutral
Formula: C₂₉H₂₈N₆O₂

SMILES:

O1CCN(CC1)CCn1c2c(nc1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C29H28N6O2/c36-28(24-21-35(23-11-5-2-6-12-23)32-27(24)22-9-3-1-4-10-22)31-29-30-25-13-7-8-14-26(25)34(29)16-15-33-17-19-37-20-18-33/h1-14,21H,15-20H2,(H,30,31,36)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 492.583 g/mol	logS: -7.00878	SlogP: 4.7399	Reactive groups: 0

Topological Properties
Globularity: 0.0475479	Sterimol/B1: 3.15617	Sterimol/B2: 3.18528	Sterimol/B3: 3.55901
Sterimol/B4: 12.6005	Sterimol/L: 15.7628

Surface and Volume Properties
Accessible surface: 811.873	Positive charged surface: 499.196	Negative charged surface: 312.677	Volume: 477.375
Hydrophobic surface: 722.297	Hydrophilic surface: 89.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00888270
CHEMDIV-ZINC02843099