MMsINC Database Search


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MMsINC code: MMs00325216

Type: Neutral
Formula: C₂₁H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCN(CC1)CCc1ccccc1)C

InChI:

InChI=1/C21H26N6O2/c1-3-10-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-14-12-25(13-15-26)11-9-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8913 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -3.6958	SlogP: 1.99977	Reactive groups: 0

Topological Properties
Globularity: 0.048298	Sterimol/B1: 2.12146	Sterimol/B2: 2.56286	Sterimol/B3: 4.74557
Sterimol/B4: 9.34365	Sterimol/L: 19.8371

Surface and Volume Properties
Accessible surface: 671.187	Positive charged surface: 484.884	Negative charged surface: 186.303	Volume: 384
Hydrophobic surface: 485.965	Hydrophilic surface: 185.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules

MMs00325217
ASINEX-ZINC04316472