MMsINC Database Search


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MMsINC code: MMs02301690

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC(=O)C1NC(CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H17NO2/c19-17(20)16-11-10-15(18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2,(H,19,20)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.208 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.09998	SlogP: 3.3268	Reactive groups: 0

Topological Properties
Globularity: 0.0372225	Sterimol/B1: 3.28219	Sterimol/B2: 3.29365	Sterimol/B3: 3.52222
Sterimol/B4: 4.84421	Sterimol/L: 16.8794

Surface and Volume Properties
Accessible surface: 512.675	Positive charged surface: 289.393	Negative charged surface: 212.21	Volume: 268.625
Hydrophobic surface: 400.212	Hydrophilic surface: 112.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.