MMsINC Database Search


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MMsINC code: MMs01056026

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C)c1CNCc1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-12-7-8-14-15(17(18(21)22)20-16(14)9-12)11-19-10-13-5-3-2-4-6-13/h2-9,19-20H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3966 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.77942	SlogP: 3.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0850129	Sterimol/B1: 2.80383	Sterimol/B2: 2.81013	Sterimol/B3: 4.38612
Sterimol/B4: 8.64334	Sterimol/L: 15.5977

Surface and Volume Properties
Accessible surface: 562.013	Positive charged surface: 333.14	Negative charged surface: 224.948	Volume: 291.625
Hydrophobic surface: 426.117	Hydrophilic surface: 135.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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.