MMsINC Database Search


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MMsINC code: MMs03287825

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1c(c2nccnc2nc1N(CC)CC)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H24N6/c1-5-26(6-2)20-23-17(18-19(24-20)22-14-13-21-18)12-9-15-7-10-16(11-8-15)25(3)4/h7-14H,5-6H2,1-4H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.101 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -4.33518	SlogP: 3.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0259623	Sterimol/B1: 2.03588	Sterimol/B2: 4.20062	Sterimol/B3: 4.78918
Sterimol/B4: 8.26296	Sterimol/L: 18.1759

Surface and Volume Properties
Accessible surface: 648.012	Positive charged surface: 493.277	Negative charged surface: 154.735	Volume: 359.625
Hydrophobic surface: 531.219	Hydrophilic surface: 116.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.