MMsINC Database Search


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MMsINC code: MMs03160563

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(N1CCCCC1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C15H18N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h5-6,9-10,16H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9316 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.09591	SlogP: 3.10242	Reactive groups: 0

Topological Properties
Globularity: 0.0521054	Sterimol/B1: 2.68829	Sterimol/B2: 3.65894	Sterimol/B3: 4.06773
Sterimol/B4: 4.17813	Sterimol/L: 15.1239

Surface and Volume Properties
Accessible surface: 480.742	Positive charged surface: 313.935	Negative charged surface: 160.277	Volume: 246.625
Hydrophobic surface: 431.015	Hydrophilic surface: 49.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.