MMsINC Database Search


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MMsINC code: MMs02874126

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(Cc1ccc(cc1)-c1ccccc1CN)CN

InChI:

InChI=1/C15H18N2O/c16-9-14-3-1-2-4-15(14)13-7-5-12(6-8-13)10-18-11-17/h1-8H,9-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9088 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.98924	SlogP: 2.7779	Reactive groups: 0

Topological Properties
Globularity: 0.0718507	Sterimol/B1: 2.72712	Sterimol/B2: 3.5709	Sterimol/B3: 4.09957
Sterimol/B4: 5.444	Sterimol/L: 15.8504

Surface and Volume Properties
Accessible surface: 505.364	Positive charged surface: 357.759	Negative charged surface: 144.274	Volume: 254.125
Hydrophobic surface: 345.969	Hydrophilic surface: 159.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02874127
PUBCHEM-ZINC02127495