MMsINC Database Search


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MMsINC code: MMs00074536

Type: Ionized
Formula: C₁₆H₂₁N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H20N4O2/c1-12-13-5-3-4-6-14(13)16(22)20(17-12)11-15(21)19-9-7-18(2)8-10-19/h3-6H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5217 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -2.18174	SlogP: -0.7767	Reactive groups: 0

Topological Properties
Globularity: 0.0583373	Sterimol/B1: 2.20836	Sterimol/B2: 3.51209	Sterimol/B3: 3.61605
Sterimol/B4: 7.40491	Sterimol/L: 17.1327

Surface and Volume Properties
Accessible surface: 552.338	Positive charged surface: 411.839	Negative charged surface: 140.499	Volume: 297.5
Hydrophobic surface: 424.794	Hydrophilic surface: 127.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00074535
ASINEX-ZINC00098786