MMsINC Database Search


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MMsINC code: MMs01550213

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NC(C)c1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O/c1-14(15-7-3-2-4-8-15)19-18(21)13-20-12-11-16-9-5-6-10-17(16)20/h2-12,14H,13H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1927 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.83647	SlogP: 3.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0733849	Sterimol/B1: 2.46852	Sterimol/B2: 2.99379	Sterimol/B3: 4.6637
Sterimol/B4: 6.68342	Sterimol/L: 16.6474

Surface and Volume Properties
Accessible surface: 540.165	Positive charged surface: 308.772	Negative charged surface: 226.277	Volume: 286.625
Hydrophobic surface: 475.449	Hydrophilic surface: 64.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.