MMsINC Database Search


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MMsINC code: MMs00609758

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccc(NCc2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4777 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.06121	SlogP: 3.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0610817	Sterimol/B1: 3.42993	Sterimol/B2: 3.5964	Sterimol/B3: 3.66823
Sterimol/B4: 3.93468	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 464.644	Positive charged surface: 281.987	Negative charged surface: 182.657	Volume: 224.5
Hydrophobic surface: 394.98	Hydrophilic surface: 69.664

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.