MMsINC Database Search


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MMsINC code: MMs00070335

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6824 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.1242	SlogP: 3.44879	Reactive groups: 0

Topological Properties
Globularity: 0.0579788	Sterimol/B1: 1.969	Sterimol/B2: 3.57922	Sterimol/B3: 4.15385
Sterimol/B4: 8.13453	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 554.573	Positive charged surface: 326.497	Negative charged surface: 223.578	Volume: 286.125
Hydrophobic surface: 462.496	Hydrophilic surface: 92.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.