MMsINC Database Search


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MMsINC code: MMs01979791

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n1c(nc2n(ncc2c1Nc1ccc(N(C)C)cc1)CCc1ccccc1)C

InChI:

InChI=1/C22H24N6/c1-16-24-21(26-18-9-11-19(12-10-18)27(2)3)20-15-23-28(22(20)25-16)14-13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.264 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -4.90962	SlogP: 4.45339	Reactive groups: 0

Topological Properties
Globularity: 0.0188856	Sterimol/B1: 1.969	Sterimol/B2: 3.03045	Sterimol/B3: 3.11256
Sterimol/B4: 7.79747	Sterimol/L: 21.4277

Surface and Volume Properties
Accessible surface: 682.159	Positive charged surface: 488.704	Negative charged surface: 188.002	Volume: 375.875
Hydrophobic surface: 628.488	Hydrophilic surface: 53.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.