MMsINC Database Search


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MMsINC code: MMs01154834

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)N(CCC)CCC)c1ncc(nc1)C

InChI:

InChI=1/C23H32N4O2/c1-4-13-26(14-5-2)22(28)12-16-27(15-11-20-9-7-6-8-10-20)23(29)21-18-24-19(3)17-25-21/h6-10,17-18H,4-5,11-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.533 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -2.21088	SlogP: 3.50859	Reactive groups: 0

Topological Properties
Globularity: 0.128856	Sterimol/B1: 1.97767	Sterimol/B2: 2.39499	Sterimol/B3: 7.56792
Sterimol/B4: 10.42	Sterimol/L: 18.067

Surface and Volume Properties
Accessible surface: 725.458	Positive charged surface: 499.514	Negative charged surface: 225.944	Volume: 414.625
Hydrophobic surface: 612.603	Hydrophilic surface: 112.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.