MMsINC Database Search


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MMsINC code: MMs00789131

Type: Ionized
Formula: C₁₅H₁₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C15H18N4O2/c20-15(18-5-6-19-7-9-21-10-8-19)12-1-2-13-14(11-12)17-4-3-16-13/h1-4,11H,5-10H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9995 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -0.99519	SlogP: -0.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0344827	Sterimol/B1: 2.81989	Sterimol/B2: 3.24782	Sterimol/B3: 3.70234
Sterimol/B4: 5.24807	Sterimol/L: 17.7506

Surface and Volume Properties
Accessible surface: 544.835	Positive charged surface: 430.884	Negative charged surface: 113.952	Volume: 278.875
Hydrophobic surface: 413.827	Hydrophilic surface: 131.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00789130
CHEMBRIDGE-ZINC04810566