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MMsINC code: MMs03030482

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,17,19-20H,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5032 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.57035	SlogP: 3.50707	Reactive groups: 0

Topological Properties
Globularity: 0.0826002	Sterimol/B1: 3.59325	Sterimol/B2: 3.83873	Sterimol/B3: 3.98019
Sterimol/B4: 6.43639	Sterimol/L: 15.354

Surface and Volume Properties
Accessible surface: 523.967	Positive charged surface: 363.142	Negative charged surface: 154.167	Volume: 280.5
Hydrophobic surface: 476.929	Hydrophilic surface: 47.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03030483
PUBCHEM-ZINC03638545