MMsINC Database Search


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MMsINC code: MMs00892456

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H28N4O2/c1-17(2)18-3-6-20(7-4-18)27-16-25-21-15-19(5-8-22(21)27)23(28)24-9-10-26-11-13-29-14-12-26/h3-8,15-17H,9-14H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.085 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.33792	SlogP: 1.7938	Reactive groups: 0

Topological Properties
Globularity: 0.0286511	Sterimol/B1: 2.54869	Sterimol/B2: 3.04723	Sterimol/B3: 4.81495
Sterimol/B4: 6.96766	Sterimol/L: 22.1405

Surface and Volume Properties
Accessible surface: 714.538	Positive charged surface: 516.963	Negative charged surface: 197.576	Volume: 403.25
Hydrophobic surface: 566.354	Hydrophilic surface: 148.184

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:

MMs00892455
CHEMDIV-ZINC02926210