MMsINC Database Search


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MMsINC code: MMs03908320

Type: Neutral
Formula: C₁₅H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CCNC1=NCCCCC1)C

InChI:

InChI=1/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2033 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -1.56735	SlogP: 0.7725	Reactive groups: 0

Topological Properties
Globularity: 0.0861241	Sterimol/B1: 3.09823	Sterimol/B2: 3.53038	Sterimol/B3: 4.83282
Sterimol/B4: 6.33699	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 570.78	Positive charged surface: 488.582	Negative charged surface: 82.1979	Volume: 305.25
Hydrophobic surface: 414.88	Hydrophilic surface: 155.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.