MMsINC Database Search


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MMsINC code: MMs00841895

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC1CCCC1)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C21H23N3O/c1-2-15-7-10-18(11-8-15)24-14-22-19-13-16(9-12-20(19)24)21(25)23-17-5-3-4-6-17/h7-14,17H,2-6H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8224 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.61364	SlogP: 4.26027	Reactive groups: 0

Topological Properties
Globularity: 0.0341987	Sterimol/B1: 3.01632	Sterimol/B2: 3.1156	Sterimol/B3: 4.02134
Sterimol/B4: 6.75975	Sterimol/L: 19.43

Surface and Volume Properties
Accessible surface: 627.355	Positive charged surface: 406.811	Negative charged surface: 220.544	Volume: 340.5
Hydrophobic surface: 542.888	Hydrophilic surface: 84.467

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

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Ions/Tautomers related molecules: no related molecules available.