MMsINC Database Search


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MMsINC code: MMs00874984

Type: Ionized
Formula: C₁₇H₂₈N₅O₃+

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCCC

InChI:

InChI=1/C17H27N5O3/c1-4-5-6-7-22-13(12-21-8-10-25-11-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.12892 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -2.21811	SlogP: 0.663	Reactive groups: 0

Topological Properties
Globularity: 0.0956235	Sterimol/B1: 2.47811	Sterimol/B2: 3.54778	Sterimol/B3: 3.58022
Sterimol/B4: 10.9298	Sterimol/L: 14.9123

Surface and Volume Properties
Accessible surface: 628.734	Positive charged surface: 531.579	Negative charged surface: 97.1548	Volume: 348.375
Hydrophobic surface: 490.814	Hydrophilic surface: 137.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00874983
CHEMDIV-ZINC02394155