MMsINC Database Search


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MMsINC code: MMs00970244

Type: Ionized
Formula: C₁₈H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CN1CCN(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H26N4O3/c23-17(19-6-7-20-10-12-25-13-11-20)15-22-9-8-21(18(22)24)14-16-4-2-1-3-5-16/h1-5H,6-15H2,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6142 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -1.64664	SlogP: -0.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0607443	Sterimol/B1: 2.60745	Sterimol/B2: 3.24158	Sterimol/B3: 4.87023
Sterimol/B4: 6.0759	Sterimol/L: 19.4807

Surface and Volume Properties
Accessible surface: 644.377	Positive charged surface: 502.82	Negative charged surface: 141.557	Volume: 348.25
Hydrophobic surface: 532.947	Hydrophilic surface: 111.43

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

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Parent related molecule:

MMs00970243
CHEMDIV-ZINC04931624