MMsINC Database Search


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MMsINC code: MMs00277022

Type: Neutral
Formula: C₂₅H₂₈N₄

SMILES:

n1cc(ccc1)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H28N4/c1-2-29-24-8-4-3-7-22(24)23-16-20(9-10-25(23)29)18-27-12-14-28(15-13-27)19-21-6-5-11-26-17-21/h3-11,16-17H,2,12-15,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.651 kcal/mol

Physical Properties
Molecular Weight: 384.527 g/mol	logS: -4.17062	SlogP: 5.3264	Reactive groups: 0

Topological Properties
Globularity: 0.104694	Sterimol/B1: 2.11712	Sterimol/B2: 4.7686	Sterimol/B3: 6.54349
Sterimol/B4: 6.68559	Sterimol/L: 16.8672

Surface and Volume Properties
Accessible surface: 684.222	Positive charged surface: 484.794	Negative charged surface: 190.092	Volume: 403
Hydrophobic surface: 630.78	Hydrophilic surface: 53.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00277024
ASINEX-ZINC02734666