MMsINC Database Search


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MMsINC code: MMs00275272

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1(c2c(cc(cc2)CN2CCNCC2)c2c1cccc2)CC

InChI:

InChI=1/C19H23N3/c1-2-22-18-6-4-3-5-16(18)17-13-15(7-8-19(17)22)14-21-11-9-20-10-12-21/h3-8,13,20H,2,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4543 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.52991	SlogP: 3.7524	Reactive groups: 0

Topological Properties
Globularity: 0.089513	Sterimol/B1: 2.40994	Sterimol/B2: 2.72186	Sterimol/B3: 4.75815
Sterimol/B4: 8.35716	Sterimol/L: 15.2294

Surface and Volume Properties
Accessible surface: 553.429	Positive charged surface: 401.651	Negative charged surface: 141.875	Volume: 310.5
Hydrophobic surface: 491.447	Hydrophilic surface: 61.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00275273
ASINEX-ZINC02576236