MMsINC Database Search


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MMsINC code: MMs01218024

Type: Ionized
Formula: C₁₆H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cnn(c1C)-c1ccc(cc1)C

InChI:

InChI=1/C16H22N4O/c1-12-5-7-14(8-6-12)20-13(2)15(11-18-20)16(21)17-9-10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8431 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.34573	SlogP: 0.36344	Reactive groups: 0

Topological Properties
Globularity: 0.031455	Sterimol/B1: 3.10449	Sterimol/B2: 3.39369	Sterimol/B3: 4.09152
Sterimol/B4: 4.52073	Sterimol/L: 19.1602

Surface and Volume Properties
Accessible surface: 580.82	Positive charged surface: 429.7	Negative charged surface: 151.12	Volume: 305
Hydrophobic surface: 463.454	Hydrophilic surface: 117.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01218023
COMGENEX-ZINC06869746