MMsINC Database Search


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MMsINC code: MMs02232997

Type: Tautomer
Formula: C₂₅H₂₅N₃

SMILES:

n1c2c(cc3c4c5c(ccc24)cccc5cc3)c(NCCCN(C)C)cc1C

InChI:

InChI=1/C25H25N3/c1-16-14-22(26-12-5-13-28(2)3)21-15-19-9-8-17-6-4-7-18-10-11-20(25(21)27-16)24(19)23(17)18/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.147 kcal/mol

Physical Properties
Molecular Weight: 367.496 g/mol	logS: -7.26807	SlogP: 5.80422	Reactive groups: 0

Topological Properties
Globularity: 0.0130376	Sterimol/B1: 2.02124	Sterimol/B2: 3.09319	Sterimol/B3: 3.15484
Sterimol/B4: 10.3792	Sterimol/L: 19.7849

Surface and Volume Properties
Accessible surface: 662.59	Positive charged surface: 445.379	Negative charged surface: 178.912	Volume: 380.625
Hydrophobic surface: 637.395	Hydrophilic surface: 25.195

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: 0

search links for this molecule:

Parent related molecule:

MMs02232996
NCID-ZINC01573592