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MMsINC code: MMs03463337

Type: Neutral
Formula: C₂₃H₃₁N₅O

SMILES:

O=C(N(CCCCN(C)c1ncccc1NC(C)C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C23H31N5O/c1-17(2)25-20-12-9-13-24-22(20)27(3)14-7-8-15-28(4)23(29)21-16-18-10-5-6-11-19(18)26-21/h5-6,9-13,16-17,25-26H,7-8,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.801 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -3.49713	SlogP: 4.3718	Reactive groups: 0

Topological Properties
Globularity: 0.0643818	Sterimol/B1: 2.20878	Sterimol/B2: 4.4628	Sterimol/B3: 4.55093
Sterimol/B4: 7.79669	Sterimol/L: 20.3763

Surface and Volume Properties
Accessible surface: 734.076	Positive charged surface: 525.884	Negative charged surface: 202.626	Volume: 407.25
Hydrophobic surface: 642.198	Hydrophilic surface: 91.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.