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MMsINC code: MMs02004440

Type: Ionized
Formula: C₂₀H₂₉N₄O₃+

SMILES:

O=C(C(=O)NCC[NH+](C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C20H28N4O3/c1-5-23(6-2)18(25)14-24-13-16(15-9-7-8-10-17(15)24)19(26)20(27)21-11-12-22(3)4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,21,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0881 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.64077	SlogP: 0.2195	Reactive groups: 0

Topological Properties
Globularity: 0.0803263	Sterimol/B1: 2.35321	Sterimol/B2: 2.86368	Sterimol/B3: 6.09914
Sterimol/B4: 10.6735	Sterimol/L: 16.7174

Surface and Volume Properties
Accessible surface: 697.17	Positive charged surface: 502.95	Negative charged surface: 188.466	Volume: 385.875
Hydrophobic surface: 488.718	Hydrophilic surface: 208.452

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

search links for this molecule:

Parent related molecule:

MMs02004439
IFLAB-ZINC03007573