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CHEMDIV-ZINC03008001

MMsINC code: MMs00901329

Type: Ionized
Formula: C₂₉H₃₂N₃O₂+

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C29H31N3O2/c1-3-34-24-16-14-23(15-17-24)28-20-26(25-12-7-8-13-27(25)31-28)29(33)30-18-9-19-32(2)21-22-10-5-4-6-11-22/h4-8,10-17,20H,3,9,18-19,21H2,1-2H3,(H,30,33)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 454.594 g/mol	logS: -6.73549	SlogP: 4.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0350582	Sterimol/B1: 2.5139	Sterimol/B2: 3.87497	Sterimol/B3: 4.52835
Sterimol/B4: 14.1744	Sterimol/L: 20.209

Surface and Volume Properties
Accessible surface: 835.682	Positive charged surface: 553.195	Negative charged surface: 275.066	Volume: 477.5
Hydrophobic surface: 715.5	Hydrophilic surface: 120.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00901328
CHEMDIV-ZINC03008001