MMsINC Database Search


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MMsINC code: MMs03789064

Type: Neutral
Formula: C₂₃H₂₃N₅

SMILES:

n1ccccc1/C(=C\c1c(nn(c1N1CCCCC1)-c1ccccc1)C)/C#N

InChI:

InChI=1/C23H23N5/c1-18-21(16-19(17-24)22-12-6-7-13-25-22)23(27-14-8-3-9-15-27)28(26-18)20-10-4-2-5-11-20/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.072 kcal/mol

Physical Properties
Molecular Weight: 369.472 g/mol	logS: -4.37402	SlogP: 4.6302	Reactive groups: 0

Topological Properties
Globularity: 0.252177	Sterimol/B1: 2.56759	Sterimol/B2: 3.29945	Sterimol/B3: 6.54162
Sterimol/B4: 8.18856	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 611.25	Positive charged surface: 377.372	Negative charged surface: 233.878	Volume: 375.25
Hydrophobic surface: 528.326	Hydrophilic surface: 82.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.