MMsINC Database Search


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MMsINC code: MMs01021899

Type: Neutral
Formula: C₂₂H₂₆N₆

SMILES:

n1c2n(c3c(c2nnc1NCCCN(CC)c1cc(ccc1)C)cccc3)C

InChI:

InChI=1/C22H26N6/c1-4-28(17-10-7-9-16(2)15-17)14-8-13-23-22-24-21-20(25-26-22)18-11-5-6-12-19(18)27(21)3/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8082 kcal/mol

Physical Properties
Molecular Weight: 374.492 g/mol	logS: -6.1673	SlogP: 4.51262	Reactive groups: 0

Topological Properties
Globularity: 0.0518732	Sterimol/B1: 2.11559	Sterimol/B2: 3.46777	Sterimol/B3: 4.99197
Sterimol/B4: 7.41029	Sterimol/L: 21.5619

Surface and Volume Properties
Accessible surface: 705.045	Positive charged surface: 469.123	Negative charged surface: 230.201	Volume: 381.25
Hydrophobic surface: 579.509	Hydrophilic surface: 125.536

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.