MMsINC Database Search


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MMsINC code: MMs02663678

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)CCC1CCCC1

InChI:

InChI=1/C17H20N2O/c20-16(11-10-13-5-1-2-6-13)19-15-9-3-7-14-8-4-12-18-17(14)15/h3-4,7-9,12-13H,1-2,5-6,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0178 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.8587	SlogP: 4.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0330113	Sterimol/B1: 2.55757	Sterimol/B2: 3.01723	Sterimol/B3: 3.92154
Sterimol/B4: 7.28833	Sterimol/L: 16.87

Surface and Volume Properties
Accessible surface: 534.965	Positive charged surface: 380.432	Negative charged surface: 149.036	Volume: 277.625
Hydrophobic surface: 481.178	Hydrophilic surface: 53.787

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.