MMsINC Database Search


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MMsINC code: MMs00704681

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C1NC(=NC(C)=C1C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-17-18(2)24-23(25-22(17)28)27-15-13-26(14-16-27)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,13-16H2,1-2H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5605 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.28308	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0908289	Sterimol/B1: 3.50903	Sterimol/B2: 4.59956	Sterimol/B3: 5.10705
Sterimol/B4: 6.73866	Sterimol/L: 16.5377

Surface and Volume Properties
Accessible surface: 668.527	Positive charged surface: 452.168	Negative charged surface: 216.358	Volume: 388
Hydrophobic surface: 571.631	Hydrophilic surface: 96.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00704680
CHEMBRIDGE-ZINC02218441