MMsINC Database Search


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MMsINC code: MMs02339055

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C1C(CCC1N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO/c18-15-11-12-17(16(15)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,18H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1177 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.51202	SlogP: 2.6629	Reactive groups: 0

Topological Properties
Globularity: 0.251354	Sterimol/B1: 2.30531	Sterimol/B2: 3.77497	Sterimol/B3: 3.82055
Sterimol/B4: 8.38849	Sterimol/L: 11.4413

Surface and Volume Properties
Accessible surface: 460.884	Positive charged surface: 280.7	Negative charged surface: 180.184	Volume: 255.25
Hydrophobic surface: 377.034	Hydrophilic surface: 83.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.