MMsINC Database Search


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MMsINC code: MMs03908315

Type: Neutral
Formula: C₁₄H₂₁N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CCCNC1=NCCC1)C

InChI:

InChI=1/C14H20N6O2/c1-18-12-11(13(21)19(2)14(18)22)20(9-17-12)8-4-7-16-10-5-3-6-15-10/h9H,3-8H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.81482 kcal/mol

Physical Properties
Molecular Weight: 305.362 g/mol	logS: -1.36558	SlogP: 0.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0507919	Sterimol/B1: 2.66833	Sterimol/B2: 4.11155	Sterimol/B3: 4.25618
Sterimol/B4: 6.03295	Sterimol/L: 17.3186

Surface and Volume Properties
Accessible surface: 565.888	Positive charged surface: 488.989	Negative charged surface: 76.8989	Volume: 291.125
Hydrophobic surface: 395.495	Hydrophilic surface: 170.393

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.