MMsINC Database Search


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MMsINC code: MMs01186237

Type: Ionized
Formula: C₁₈H₂₀N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C18H21N3O3/c1-11(22)20-8-2-3-16(20)17-19-14-9-13(18(23)24)6-7-15(14)21(17)10-12-4-5-12/h6-7,9,12,16H,2-5,8,10H2,1H3,(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5745 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -2.98885	SlogP: 1.8551	Reactive groups: 0

Topological Properties
Globularity: 0.211328	Sterimol/B1: 2.56156	Sterimol/B2: 5.11453	Sterimol/B3: 6.56549
Sterimol/B4: 7.85605	Sterimol/L: 13.9669

Surface and Volume Properties
Accessible surface: 565.049	Positive charged surface: 341.246	Negative charged surface: 223.803	Volume: 313.875
Hydrophobic surface: 396.941	Hydrophilic surface: 168.108

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

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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Parent related molecule:

MMs01186236
COMGENEX-ZINC06690731