MMsINC Database Search


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MMsINC code: MMs02304439

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccccc1CC(N)c1ccccc1

InChI:

InChI=1/C14H15NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16/h1-9,13,16H,10,15H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6202 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.51722	SlogP: 2.73017	Reactive groups: 0

Topological Properties
Globularity: 0.0562517	Sterimol/B1: 2.55114	Sterimol/B2: 3.73521	Sterimol/B3: 3.84606
Sterimol/B4: 3.89447	Sterimol/L: 14.2352

Surface and Volume Properties
Accessible surface: 440.185	Positive charged surface: 261.328	Negative charged surface: 178.857	Volume: 223.25
Hydrophobic surface: 358.681	Hydrophilic surface: 81.504

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

MMs02304440
NCID-ZINC01668345