MMsINC Database Search


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MMsINC code: MMs00559897

Type: Ionized
Formula: C₁₅H₂₇N₄O₃+

SMILES:

O=C1N(CC)C(=O)CC1N1CC[NH+](CC1)CC(=O)NC(C)C

InChI:

InChI=1/C15H26N4O3/c1-4-19-14(21)9-12(15(19)22)18-7-5-17(6-8-18)10-13(20)16-11(2)3/h11-12H,4-10H2,1-3H3,(H,16,20)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3598 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -1.14962	SlogP: -2.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0721074	Sterimol/B1: 2.4783	Sterimol/B2: 2.90768	Sterimol/B3: 4.65983
Sterimol/B4: 6.06242	Sterimol/L: 17.6165

Surface and Volume Properties
Accessible surface: 590.567	Positive charged surface: 450.686	Negative charged surface: 139.881	Volume: 314
Hydrophobic surface: 408.468	Hydrophilic surface: 182.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00559896
CHEMBLOCK-ZINC04593400