MMsINC Database Search


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MMsINC code: MMs01698472

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(Nc1ccccc1)c1cc2CCCCc2cc1

InChI:

InChI=1/C17H17NO/c19-17(18-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h1-3,8-12H,4-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0503 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -5.23111	SlogP: 3.81764	Reactive groups: 0

Topological Properties
Globularity: 0.0238927	Sterimol/B1: 2.88515	Sterimol/B2: 3.12504	Sterimol/B3: 3.28005
Sterimol/B4: 4.76867	Sterimol/L: 16.4804

Surface and Volume Properties
Accessible surface: 488.571	Positive charged surface: 304.896	Negative charged surface: 183.675	Volume: 260
Hydrophobic surface: 450.642	Hydrophilic surface: 37.929

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.