MMsINC Database Search


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MMsINC code: MMs00913245

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccccc1CNc1ccccc1C

InChI:

InChI=1/C14H15NO/c1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8474 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.74776	SlogP: 3.57912	Reactive groups: 0

Topological Properties
Globularity: 0.11465	Sterimol/B1: 2.10973	Sterimol/B2: 3.59205	Sterimol/B3: 4.21545
Sterimol/B4: 6.50191	Sterimol/L: 14.0997

Surface and Volume Properties
Accessible surface: 448.727	Positive charged surface: 267.024	Negative charged surface: 181.704	Volume: 225.25
Hydrophobic surface: 399.42	Hydrophilic surface: 49.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.