MMsINC Database Search


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MMsINC code: MMs00709072

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc2cc(NC(=O)CCCC)ccc2n1C

InChI:

InChI=1/C19H28N4O2/c1-3-4-5-19(24)20-15-6-7-17-16(14-15)21-18(22(17)2)8-9-23-10-12-25-13-11-23/h6-7,14H,3-5,8-13H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4844 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.17208	SlogP: 1.51877	Reactive groups: 0

Topological Properties
Globularity: 0.0172877	Sterimol/B1: 2.81497	Sterimol/B2: 3.16845	Sterimol/B3: 3.22544
Sterimol/B4: 8.63823	Sterimol/L: 20.9434

Surface and Volume Properties
Accessible surface: 669.058	Positive charged surface: 532.979	Negative charged surface: 136.08	Volume: 358.375
Hydrophobic surface: 547.17	Hydrophilic surface: 121.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00709071
CHEMBRIDGE-ZINC02435576