MMsINC Database Search


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MMsINC code: MMs02395611

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C1c2c(CCC1CCc1ncccc1)cccc2

InChI:

InChI=1/C17H17NO/c19-17-14(10-11-15-6-3-4-12-18-15)9-8-13-5-1-2-7-16(13)17/h1-7,12,14H,8-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1475 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.07128	SlogP: 3.45944	Reactive groups: 0

Topological Properties
Globularity: 0.0270686	Sterimol/B1: 2.88727	Sterimol/B2: 3.44364	Sterimol/B3: 3.6077
Sterimol/B4: 5.11047	Sterimol/L: 16.2595

Surface and Volume Properties
Accessible surface: 493.809	Positive charged surface: 320.927	Negative charged surface: 172.882	Volume: 260.125
Hydrophobic surface: 466.022	Hydrophilic surface: 27.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.