MMsINC Database Search


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MMsINC code: MMs01030588

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC1CCCCCC1)C

InChI:

InChI=1/C18H24N2O2/c1-20-16-11-7-6-10-14(16)15(17(20)18(21)22)12-19-13-8-4-2-3-5-9-13/h6-7,10-11,13,19H,2-5,8-9,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1461 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.41797	SlogP: 4.3145	Reactive groups: 0

Topological Properties
Globularity: 0.0624051	Sterimol/B1: 3.48717	Sterimol/B2: 3.58114	Sterimol/B3: 4.05804
Sterimol/B4: 7.56135	Sterimol/L: 14.8461

Surface and Volume Properties
Accessible surface: 546.228	Positive charged surface: 386.575	Negative charged surface: 155.182	Volume: 307.625
Hydrophobic surface: 445.872	Hydrophilic surface: 100.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.