MMsINC Database Search


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MMsINC code: MMs00139768

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

OCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C17H17NO/c1-13-16(12-19)15-9-5-6-10-17(15)18(13)11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1473 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.4211	SlogP: 4.02312	Reactive groups: 0

Topological Properties
Globularity: 0.133927	Sterimol/B1: 2.1433	Sterimol/B2: 3.10704	Sterimol/B3: 4.03131
Sterimol/B4: 8.4811	Sterimol/L: 12.5977

Surface and Volume Properties
Accessible surface: 483.422	Positive charged surface: 283.989	Negative charged surface: 193.869	Volume: 265.5
Hydrophobic surface: 409.404	Hydrophilic surface: 74.018

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.