MMsINC Database Search


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MMsINC code: MMs00065024

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)C

InChI:

InChI=1/C14H15NO/c1-9-6-7-12-11(8-9)10-4-3-5-13(16)14(10)15(12)2/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2335 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.7681	SlogP: 3.36489	Reactive groups: 0

Topological Properties
Globularity: 0.0389227	Sterimol/B1: 2.87629	Sterimol/B2: 2.89431	Sterimol/B3: 3.00063
Sterimol/B4: 6.42436	Sterimol/L: 12.6616

Surface and Volume Properties
Accessible surface: 427.558	Positive charged surface: 285.993	Negative charged surface: 135.936	Volume: 219.875
Hydrophobic surface: 387.56	Hydrophilic surface: 39.998

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.