MMsINC Database Search


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MMsINC code: MMs00634679

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O(Cc1ccccc1)c1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C17H17NO/c1-13-10-15-11-16(8-9-17(15)18(13)2)19-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0444 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.70046	SlogP: 4.69132	Reactive groups: 0

Topological Properties
Globularity: 0.0428834	Sterimol/B1: 2.95772	Sterimol/B2: 3.61503	Sterimol/B3: 3.62183
Sterimol/B4: 5.32399	Sterimol/L: 16.8381

Surface and Volume Properties
Accessible surface: 524.158	Positive charged surface: 315.582	Negative charged surface: 203.012	Volume: 267.375
Hydrophobic surface: 508.028	Hydrophilic surface: 16.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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.