MMsINC Database Search


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MMsINC code: MMs03435413

Type: Neutral
Formula: C₁₈H₂₁N₆O₃+

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C18H20N6O3/c1-11-4-6-12(7-5-11)22-8-3-9-23-14-15(20-17(22)23)21(2)18(27)24(16(14)26)10-13(19)25/h4-7H,3,8-10H2,1-2H3,(H2,19,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8026 kcal/mol

Physical Properties
Molecular Weight: 369.405 g/mol	logS: -4.12004	SlogP: 0.91612	Reactive groups: 0

Topological Properties
Globularity: 0.0548676	Sterimol/B1: 3.47076	Sterimol/B2: 3.66345	Sterimol/B3: 3.71213
Sterimol/B4: 7.64985	Sterimol/L: 17.9864

Surface and Volume Properties
Accessible surface: 608.155	Positive charged surface: 441.394	Negative charged surface: 166.761	Volume: 337.75
Hydrophobic surface: 409.834	Hydrophilic surface: 198.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.