MMsINC Database Search


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MMsINC code: MMs00345700

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n1c2c(cc3c(c2)cccc3)c(NCCCN2CCN(CC2)C)cc1

InChI:

InChI=1/C21H26N4/c1-24-11-13-25(14-12-24)10-4-8-22-20-7-9-23-21-16-18-6-3-2-5-17(18)15-19(20)21/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.576 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -3.79415	SlogP: 3.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0175755	Sterimol/B1: 2.95831	Sterimol/B2: 3.4037	Sterimol/B3: 3.96288
Sterimol/B4: 7.87611	Sterimol/L: 19.6346

Surface and Volume Properties
Accessible surface: 643.766	Positive charged surface: 485.817	Negative charged surface: 139.01	Volume: 349.5
Hydrophobic surface: 606.997	Hydrophilic surface: 36.769

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

MMs00345701
ASINEX-ZINC04510825