MMsINC Database Search


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MMsINC code: MMs01996239

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

o1c2ncnc(N3CCCCCC3)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-2-10-16-27(15-9-1)23-21-20(18-11-5-3-6-12-18)22(19-13-7-4-8-14-19)28-24(21)26-17-25-23/h3-8,11-14,17H,1-2,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.057 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -8.51372	SlogP: 5.9372	Reactive groups: 0

Topological Properties
Globularity: 0.138702	Sterimol/B1: 2.54014	Sterimol/B2: 3.88598	Sterimol/B3: 3.97878
Sterimol/B4: 10.1122	Sterimol/L: 14.7805

Surface and Volume Properties
Accessible surface: 585.309	Positive charged surface: 414.37	Negative charged surface: 167.601	Volume: 369.5
Hydrophobic surface: 492.78	Hydrophilic surface: 92.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.