MMsINC Database Search


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MMsINC code: MMs01566401

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H25NO2/c23-21(22-18-12-6-1-2-7-13-18)19-14-8-9-15-20(19)24-16-17-10-4-3-5-11-17/h3-5,8-11,14-15,18H,1-2,6-7,12-13,16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4336 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.33565	SlogP: 4.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0835281	Sterimol/B1: 2.53818	Sterimol/B2: 3.6076	Sterimol/B3: 3.92147
Sterimol/B4: 10.7155	Sterimol/L: 14.408

Surface and Volume Properties
Accessible surface: 616.168	Positive charged surface: 401.365	Negative charged surface: 214.803	Volume: 336
Hydrophobic surface: 585.081	Hydrophilic surface: 31.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.