MMsINC Database Search


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MMsINC code: MMs00343294

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

O(C)c1ccccc1C[NH2+]CCNC(=O)c1ccncc1

InChI:

InChI=1/C16H19N3O2/c1-21-15-5-3-2-4-14(15)12-18-10-11-19-16(20)13-6-8-17-9-7-13/h2-9,18H,10-12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9621 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -1.8337	SlogP: 0.85	Reactive groups: 0

Topological Properties
Globularity: 0.032483	Sterimol/B1: 2.27651	Sterimol/B2: 2.91156	Sterimol/B3: 3.56868
Sterimol/B4: 7.18546	Sterimol/L: 18.0676

Surface and Volume Properties
Accessible surface: 571.97	Positive charged surface: 430.154	Negative charged surface: 141.815	Volume: 291.25
Hydrophobic surface: 484.265	Hydrophilic surface: 87.705

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:

MMs00343293
ASINEX-ZINC04498081