MMsINC Database Search


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MMsINC code: MMs00915177

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

O(C)c1ccccc1CNc1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C21H27N3O/c1-3-4-5-10-15-24-19-13-8-7-12-18(19)23-21(24)22-16-17-11-6-9-14-20(17)25-2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.656 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -5.98971	SlogP: 5.7701	Reactive groups: 0

Topological Properties
Globularity: 0.13916	Sterimol/B1: 2.39342	Sterimol/B2: 4.29684	Sterimol/B3: 4.47288
Sterimol/B4: 12.7837	Sterimol/L: 14.0464

Surface and Volume Properties
Accessible surface: 663.456	Positive charged surface: 468.738	Negative charged surface: 194.718	Volume: 357.25
Hydrophobic surface: 598.13	Hydrophilic surface: 65.326

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.