MMsINC Database Search


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MMsINC code: MMs02331327

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CCCC

InChI:

InChI=1/C14H17NO/c1-3-4-9-15-13-8-6-5-7-12(13)11(2)10-14(15)16/h5-8,10H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1694 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.4838	SlogP: 3.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0738627	Sterimol/B1: 2.13521	Sterimol/B2: 4.22071	Sterimol/B3: 4.60803
Sterimol/B4: 5.36874	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 450.226	Positive charged surface: 281.664	Negative charged surface: 168.562	Volume: 230
Hydrophobic surface: 392.035	Hydrophilic surface: 58.191

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.