MMsINC Database Search


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MMsINC code: MMs00434366

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c2c(cccc2)c(N\N=C\c2ccc(N(CC)CC)cc2)cc1C

InChI:

InChI=1/C21H24N4/c1-4-25(5-2)18-12-10-17(11-13-18)15-22-24-21-14-16(3)23-20-9-7-6-8-19(20)21/h6-15H,4-5H2,1-3H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.635 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -4.49067	SlogP: 4.83542	Reactive groups: 0

Topological Properties
Globularity: 0.0195628	Sterimol/B1: 2.06314	Sterimol/B2: 3.35809	Sterimol/B3: 4.58006
Sterimol/B4: 6.92125	Sterimol/L: 18.9987

Surface and Volume Properties
Accessible surface: 640.473	Positive charged surface: 407.809	Negative charged surface: 227.485	Volume: 349.25
Hydrophobic surface: 530.258	Hydrophilic surface: 110.215

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.