MMsINC Database Search


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MMsINC code: MMs00577986

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1n(nc(c1)CCC)C

InChI:

InChI=1/C20H21N3O/c1-3-5-15-12-18(23(2)22-15)20(24)21-17-11-10-14-9-8-13-6-4-7-16(17)19(13)14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3632 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.5919	SlogP: 4.23581	Reactive groups: 0

Topological Properties
Globularity: 0.0228024	Sterimol/B1: 2.675	Sterimol/B2: 3.2493	Sterimol/B3: 3.59413
Sterimol/B4: 7.35981	Sterimol/L: 17.5783

Surface and Volume Properties
Accessible surface: 599.844	Positive charged surface: 408.955	Negative charged surface: 179.8	Volume: 321.75
Hydrophobic surface: 531.534	Hydrophilic surface: 68.31

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.