MMsINC Database Search


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MMsINC code: MMs00864460

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C23H24N2O2/c1-2-27-18-13-11-16(12-14-18)22-15-20(19-9-5-6-10-21(19)25-22)23(26)24-17-7-3-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2674 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.84824	SlogP: 4.9729	Reactive groups: 0

Topological Properties
Globularity: 0.0306595	Sterimol/B1: 3.44004	Sterimol/B2: 3.56797	Sterimol/B3: 4.64975
Sterimol/B4: 9.91937	Sterimol/L: 16.5444

Surface and Volume Properties
Accessible surface: 664.162	Positive charged surface: 419.738	Negative charged surface: 233.045	Volume: 362.125
Hydrophobic surface: 587.96	Hydrophilic surface: 76.202

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: no related molecules available.