MMsINC Database Search


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MMsINC code: MMs03945553

Type: Neutral
Formula: C₁₅H₂₆N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCC(C)C)N(CCO)CCO)C

InChI:

InChI=1/C15H25N5O4/c1-10(2)4-5-20-11-12(18(3)15(24)17-13(11)23)16-14(20)19(6-8-21)7-9-22/h10,21-22H,4-9H2,1-3H3,(H,17,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8112 kcal/mol

Physical Properties
Molecular Weight: 340.404 g/mol	logS: -2.45342	SlogP: -0.2947	Reactive groups: 0

Topological Properties
Globularity: 0.190303	Sterimol/B1: 2.78721	Sterimol/B2: 3.43296	Sterimol/B3: 5.3177
Sterimol/B4: 8.46887	Sterimol/L: 13.7115

Surface and Volume Properties
Accessible surface: 564.016	Positive charged surface: 450.692	Negative charged surface: 113.325	Volume: 321.25
Hydrophobic surface: 325.652	Hydrophilic surface: 238.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.