MMsINC Database Search


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MMsINC code: MMs01182577

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1ccn(Cc2c(cc(cc2C)C)C)c1CNCc1cccnc1

InChI:

InChI=1/C20H24N4/c1-15-9-16(2)19(17(3)10-15)14-24-8-7-23-20(24)13-22-12-18-5-4-6-21-11-18/h4-11,22H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7013 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.15485	SlogP: 4.34066	Reactive groups: 0

Topological Properties
Globularity: 0.0942178	Sterimol/B1: 2.77954	Sterimol/B2: 4.23361	Sterimol/B3: 4.78438
Sterimol/B4: 6.56967	Sterimol/L: 16.8598

Surface and Volume Properties
Accessible surface: 607.763	Positive charged surface: 433.866	Negative charged surface: 173.896	Volume: 342.375
Hydrophobic surface: 542.49	Hydrophilic surface: 65.273

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

MMs01182579
COMGENEX-ZINC06687945