MMsINC Database Search


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MMsINC code: MMs02310820

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(Cc1ncccc1C)c1ccccc1

InChI:

InChI=1/C14H15NO/c1-11-6-5-9-15-13(11)10-14(16)12-7-3-2-4-8-12/h2-9,14,16H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5359 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.04052	SlogP: 2.76159	Reactive groups: 0

Topological Properties
Globularity: 0.0422831	Sterimol/B1: 2.22666	Sterimol/B2: 2.44474	Sterimol/B3: 3.3987
Sterimol/B4: 6.25291	Sterimol/L: 14.1584

Surface and Volume Properties
Accessible surface: 434.653	Positive charged surface: 262.109	Negative charged surface: 172.544	Volume: 222.875
Hydrophobic surface: 392.134	Hydrophilic surface: 42.519

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.