MMsINC Database Search


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MMsINC code: MMs02176287

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C1N(C(C1CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-2-15-16(13-9-5-3-6-10-13)18(17(15)19)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7915 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.99663	SlogP: 3.8962	Reactive groups: 0

Topological Properties
Globularity: 0.160514	Sterimol/B1: 2.28765	Sterimol/B2: 3.64398	Sterimol/B3: 4.12351
Sterimol/B4: 8.17804	Sterimol/L: 12.6184

Surface and Volume Properties
Accessible surface: 484.836	Positive charged surface: 258.085	Negative charged surface: 195.918	Volume: 261.375
Hydrophobic surface: 427.645	Hydrophilic surface: 57.191

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

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.