MMsINC Database Search


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MMsINC code: MMs02616100

Type: Ionized
Formula: C₁₈H₃₄N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)COCC(=O)[O-])C1CC[NH+](CC1)CCC

InChI:

InChI=1/C18H33N3O5/c1-2-5-19-6-3-16(4-7-19)21(17(22)14-26-15-18(23)24)9-8-20-10-12-25-13-11-20/h16H,2-15H2,1H3,(H,23,24)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.197 kcal/mol

Physical Properties
Molecular Weight: 372.486 g/mol	logS: -1.17589	SlogP: -4.0461	Reactive groups: 0

Topological Properties
Globularity: 0.0936657	Sterimol/B1: 3.04684	Sterimol/B2: 4.13639	Sterimol/B3: 4.67235
Sterimol/B4: 10.4072	Sterimol/L: 17.1052

Surface and Volume Properties
Accessible surface: 690.974	Positive charged surface: 541.742	Negative charged surface: 149.233	Volume: 376.5
Hydrophobic surface: 483.214	Hydrophilic surface: 207.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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: 0

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Parent related molecule:

MMs02616099
PEAKDALE-ZINC04261708