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MMsINC code: MMs02304441

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccc(cc1)CC(N)c1ccccc1

InChI:

InChI=1/C14H15NO/c15-14(12-4-2-1-3-5-12)10-11-6-8-13(16)9-7-11/h1-9,14,16H,10,15H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8488 kcal/mol

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

Topological Properties
Globularity: 0.0461069	Sterimol/B1: 2.52302	Sterimol/B2: 3.55673	Sterimol/B3: 3.77138
Sterimol/B4: 3.77416	Sterimol/L: 14.8949

Surface and Volume Properties
Accessible surface: 449.759	Positive charged surface: 265.876	Negative charged surface: 183.883	Volume: 222.75
Hydrophobic surface: 354.73	Hydrophilic surface: 95.029

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

MMs02304442
NCID-ZINC01668346