MMsINC Database Search


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MMsINC code: MMs02657673

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(N1CCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H15NO/c17-15(16-10-3-4-11-16)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5779 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.85528	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0674644	Sterimol/B1: 3.07901	Sterimol/B2: 3.43843	Sterimol/B3: 3.65762
Sterimol/B4: 6.22581	Sterimol/L: 13.1553

Surface and Volume Properties
Accessible surface: 436.105	Positive charged surface: 277.358	Negative charged surface: 150.173	Volume: 231.125
Hydrophobic surface: 408.445	Hydrophilic surface: 27.66

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.