MMsINC Database Search


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MMsINC code: MMs01177489

Type: Ionized
Formula: C₁₅H₁₉ClN₃O₂+

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)C[NH2+]C2CC2)c1C

InChI:

InChI=1/C15H18ClN3O2/c1-10-12(16)3-2-4-13(10)19-9-18(8-15(19)21)14(20)7-17-11-5-6-11/h2-4,11,17H,5-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9508 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -2.59159	SlogP: 0.50692	Reactive groups: 0

Topological Properties
Globularity: 0.0335337	Sterimol/B1: 2.16986	Sterimol/B2: 2.3265	Sterimol/B3: 3.79119
Sterimol/B4: 6.66593	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 549.254	Positive charged surface: 336.081	Negative charged surface: 213.173	Volume: 293.5
Hydrophobic surface: 406.806	Hydrophilic surface: 142.448

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01177488
COMGENEX-ZINC06670486