MMsINC Database Search


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MMsINC code: MMs01067566

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NCCC)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO/c1-2-10-16-15(17)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.345 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.99934	SlogP: 2.90847	Reactive groups: 0

Topological Properties
Globularity: 0.0654381	Sterimol/B1: 2.21307	Sterimol/B2: 4.25673	Sterimol/B3: 4.50333
Sterimol/B4: 5.33914	Sterimol/L: 14.8614

Surface and Volume Properties
Accessible surface: 488.759	Positive charged surface: 307.932	Negative charged surface: 170.585	Volume: 240.5
Hydrophobic surface: 426.763	Hydrophilic surface: 61.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.