MMsINC Database Search


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MMsINC code: MMs00059846

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C18H20N2O/c21-18(17-7-4-10-19-14-17)20-11-8-16(9-12-20)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4619 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -2.93841	SlogP: 3.17647	Reactive groups: 0

Topological Properties
Globularity: 0.0613075	Sterimol/B1: 3.06924	Sterimol/B2: 4.04596	Sterimol/B3: 4.06589
Sterimol/B4: 4.12258	Sterimol/L: 16.9792

Surface and Volume Properties
Accessible surface: 525.297	Positive charged surface: 362.662	Negative charged surface: 162.635	Volume: 288.625
Hydrophobic surface: 476.223	Hydrophilic surface: 49.074

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.