MMsINC Database Search


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MMsINC code: MMs02467115

Type: Neutral
Formula: C₂₄H₂₅N₃

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(CCCC)CCC#N)cc1

InChI:

InChI=1/C24H25N3/c1-2-3-18-27(19-6-16-25)22-13-10-20(11-14-22)9-12-21-15-17-26-24-8-5-4-7-23(21)24/h4-5,7-15,17H,2-3,6,18-19H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.554 kcal/mol

Physical Properties
Molecular Weight: 355.485 g/mol	logS: -6.0785	SlogP: 5.92538	Reactive groups: 0

Topological Properties
Globularity: 0.0763092	Sterimol/B1: 2.47211	Sterimol/B2: 3.39675	Sterimol/B3: 3.94751
Sterimol/B4: 10.1943	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 642.025	Positive charged surface: 409.183	Negative charged surface: 230.502	Volume: 377.5
Hydrophobic surface: 507.662	Hydrophilic surface: 134.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.