MMsINC Database Search


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MMsINC code: MMs03460640

Type: Ionized
Formula: C₁₇H₁₉N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H18N4O/c1-21(2)11-10-18-17(22)12-6-5-9-15-16(12)20-14-8-4-3-7-13(14)19-15/h3-9H,10-11H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1543 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -2.51919	SlogP: 0.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0444727	Sterimol/B1: 2.25947	Sterimol/B2: 4.81305	Sterimol/B3: 5.04827
Sterimol/B4: 7.2467	Sterimol/L: 15.2754

Surface and Volume Properties
Accessible surface: 549.775	Positive charged surface: 391.903	Negative charged surface: 157.873	Volume: 295.25
Hydrophobic surface: 415.782	Hydrophilic surface: 133.993

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:

MMs03460639
PUBCHEM-ZINC05957865