MMsINC Database Search


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MMsINC code: MMs02310821

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(Cc1cccnc1)(C)c1ccccc1

InChI:

InChI=1/C14H15NO/c1-14(16,13-7-3-2-4-8-13)10-12-6-5-9-15-11-12/h2-9,11,16H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5634 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.05434	SlogP: 2.84327	Reactive groups: 0

Topological Properties
Globularity: 0.116897	Sterimol/B1: 2.27062	Sterimol/B2: 3.21844	Sterimol/B3: 3.84802
Sterimol/B4: 4.90227	Sterimol/L: 14.1922

Surface and Volume Properties
Accessible surface: 425.271	Positive charged surface: 265.025	Negative charged surface: 160.246	Volume: 223.625
Hydrophobic surface: 365.814	Hydrophilic surface: 59.457

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