MMsINC Database Search


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MMsINC code: MMs02101840

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C1N(c2c(cccc2C)C(=C1)C)CC=C

InChI:

InChI=1/C14H15NO/c1-4-8-15-13(16)9-11(3)12-7-5-6-10(2)14(12)15/h4-7,9H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8941 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.0963	SlogP: 2.93092	Reactive groups: 0

Topological Properties
Globularity: 0.0817846	Sterimol/B1: 2.40508	Sterimol/B2: 2.99939	Sterimol/B3: 3.72517
Sterimol/B4: 7.01332	Sterimol/L: 11.3691

Surface and Volume Properties
Accessible surface: 420.407	Positive charged surface: 240.218	Negative charged surface: 180.189	Volume: 224.75
Hydrophobic surface: 334.599	Hydrophilic surface: 85.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.