MMsINC Database Search


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MMsINC code: MMs03946464

Type: Neutral
Formula: C₂₀H₁₉N₄O₃+

SMILES:

O=C1N(CCC(=O)NCCc2[nH+]c3c([nH]2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N4O3/c25-18(21-11-9-17-22-15-7-3-4-8-16(15)23-17)10-12-24-19(26)13-5-1-2-6-14(13)20(24)27/h1-8H,9-12H2,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6059 kcal/mol

Physical Properties
Molecular Weight: 363.397 g/mol	logS: -4.04572	SlogP: 1.32697	Reactive groups: 0

Topological Properties
Globularity: 0.0206523	Sterimol/B1: 2.79358	Sterimol/B2: 3.30712	Sterimol/B3: 3.93025
Sterimol/B4: 4.68836	Sterimol/L: 21.8964

Surface and Volume Properties
Accessible surface: 653.539	Positive charged surface: 402.884	Negative charged surface: 250.654	Volume: 339.5
Hydrophobic surface: 459.431	Hydrophilic surface: 194.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.