MMsINC Database Search


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MMsINC code: MMs02496246

Type: Tautomer
Formula: C₁₉H₂₁N₃

SMILES:

n1c2c(cccc2)c(NCC2CCNCC2)c2c1cccc2

InChI:

InChI=1/C19H21N3/c1-3-7-17-15(5-1)19(16-6-2-4-8-18(16)22-17)21-13-14-9-11-20-12-10-14/h1-8,14,20H,9-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.027 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -4.01221	SlogP: 3.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0627461	Sterimol/B1: 2.63418	Sterimol/B2: 3.13801	Sterimol/B3: 3.50153
Sterimol/B4: 9.59642	Sterimol/L: 13.9749

Surface and Volume Properties
Accessible surface: 532.057	Positive charged surface: 359.382	Negative charged surface: 164.325	Volume: 300.25
Hydrophobic surface: 464.875	Hydrophilic surface: 67.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02496245
NCID-ZINC05760760