MMsINC Database Search


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MMsINC code: MMs03322416

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c2c(cc3c(c2)cccc3)c(NCCN2CCNCC2)cc1

InChI:

InChI=1/C19H22N4/c1-2-4-16-14-19-17(13-15(16)3-1)18(5-6-21-19)22-9-12-23-10-7-20-8-11-23/h1-6,13-14,20H,7-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.83 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -3.46143	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0211605	Sterimol/B1: 2.50627	Sterimol/B2: 3.0307	Sterimol/B3: 3.25072
Sterimol/B4: 8.36193	Sterimol/L: 18.0941

Surface and Volume Properties
Accessible surface: 581.411	Positive charged surface: 419.763	Negative charged surface: 145.041	Volume: 315.5
Hydrophobic surface: 517.343	Hydrophilic surface: 64.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03322417
PUBCHEM-ZINC05605150