MMsINC Database Search


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MMsINC code: MMs03546653

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c2c(cccc2)c(NCCN2CCNCC2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.036 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -3.43023	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0760576	Sterimol/B1: 2.635	Sterimol/B2: 2.82954	Sterimol/B3: 4.25737
Sterimol/B4: 9.6244	Sterimol/L: 14.7189

Surface and Volume Properties
Accessible surface: 562.383	Positive charged surface: 402.806	Negative charged surface: 151.621	Volume: 314.125
Hydrophobic surface: 486.238	Hydrophilic surface: 76.145

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

MMs03546654
PUBCHEM-ZINC06117637