MMsINC Database Search


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MMsINC code: MMs02233847

Type: Tautomer
Formula: C₂₃H₂₈N₄

SMILES:

n1c2c(c3c4c(n(c3cc2)CC)cccc4)c(NCCCN(C)C)cc1C

InChI:

InChI=1/C23H28N4/c1-5-27-20-10-7-6-9-17(20)22-21(27)12-11-18-23(22)19(15-16(2)25-18)24-13-8-14-26(3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.754 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -4.54073	SlogP: 5.30102	Reactive groups: 0

Topological Properties
Globularity: 0.0437087	Sterimol/B1: 2.26231	Sterimol/B2: 3.63029	Sterimol/B3: 3.68106
Sterimol/B4: 10.3012	Sterimol/L: 16.5726

Surface and Volume Properties
Accessible surface: 632.856	Positive charged surface: 456.191	Negative charged surface: 162.782	Volume: 377.5
Hydrophobic surface: 573.641	Hydrophilic surface: 59.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02233846
NCID-ZINC01574843