MMsINC Database Search


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MMsINC code: MMs03955483

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

Oc1cc(ccc1)CNCc1cccnc1

InChI:

InChI=1/C13H14N2O/c16-13-5-1-3-11(7-13)8-15-10-12-4-2-6-14-9-12/h1-7,9,15-16H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0153 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -1.27319	SlogP: 2.6098	Reactive groups: 0

Topological Properties
Globularity: 0.107349	Sterimol/B1: 2.40937	Sterimol/B2: 2.7202	Sterimol/B3: 4.68365
Sterimol/B4: 5.39167	Sterimol/L: 14.0004

Surface and Volume Properties
Accessible surface: 462.281	Positive charged surface: 316.075	Negative charged surface: 146.207	Volume: 219.875
Hydrophobic surface: 368.852	Hydrophilic surface: 93.429

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

MMs03955484
VITASM-ZINC04678100