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MMsINC code: MMs02145838

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCC(=O)N)C1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c22-20(24)13-16-25-19-11-14-23(15-12-19)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,21H,11-16H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9076 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.87973	SlogP: 3.2279	Reactive groups: 0

Topological Properties
Globularity: 0.0822431	Sterimol/B1: 2.42577	Sterimol/B2: 3.34819	Sterimol/B3: 4.26044
Sterimol/B4: 9.2118	Sterimol/L: 17.1642

Surface and Volume Properties
Accessible surface: 626.525	Positive charged surface: 421.733	Negative charged surface: 204.792	Volume: 347.625
Hydrophobic surface: 512.803	Hydrophilic surface: 113.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02145839
MAYBRIDGE-ZINC00170167