MMsINC Database Search


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MMsINC code: MMs00421274

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O=C(NCC=C)C[NH+]1CCC(NC(=O)C)(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2/c1-4-11-20-18(24)14-22-12-9-19(10-13-22,21-16(3)23)17-7-5-15(2)6-8-17/h4-8H,1,9-14H2,2-3H3,(H,20,24)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5655 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.10697	SlogP: 0.61882	Reactive groups: 0

Topological Properties
Globularity: 0.0753675	Sterimol/B1: 2.45837	Sterimol/B2: 3.69207	Sterimol/B3: 4.4593
Sterimol/B4: 7.9995	Sterimol/L: 19.8329

Surface and Volume Properties
Accessible surface: 639.187	Positive charged surface: 436.69	Negative charged surface: 202.497	Volume: 351
Hydrophobic surface: 488.603	Hydrophilic surface: 150.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00421273
ASINEX-ZINC04981501