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CHEMBRIDGE-ZINC04725581

MMsINC code: MMs00780837

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC)c1ccccc1CN1CCC(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H30N2O2/c1-3-27-22-12-8-7-11-21(22)17-25-15-13-20(14-16-25)23(26)24-18(2)19-9-5-4-6-10-19/h4-12,18,20H,3,13-17H2,1-2H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.887 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.21046	SlogP: 4.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0919045	Sterimol/B1: 2.02246	Sterimol/B2: 3.12414	Sterimol/B3: 5.45535
Sterimol/B4: 8.8551	Sterimol/L: 18.279

Surface and Volume Properties
Accessible surface: 679.355	Positive charged surface: 466.456	Negative charged surface: 212.899	Volume: 384.5
Hydrophobic surface: 604.104	Hydrophilic surface: 75.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00780838
CHEMBRIDGE-ZINC04725581