MMsINC Database Search


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MMsINC code: MMs03533564

Type: Neutral
Formula: C₁₅H₂₅N₇O₃+2

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CC(=O)N)CN1CC[NH+](CC1)C)C

InChI:

InChI=1/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h4-9H2,1-3H3,(H2,16,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.382 kcal/mol

Physical Properties
Molecular Weight: 351.411 g/mol	logS: -0.66811	SlogP: -2.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0919328	Sterimol/B1: 2.06544	Sterimol/B2: 3.24164	Sterimol/B3: 4.6148
Sterimol/B4: 8.31007	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 565.225	Positive charged surface: 510.695	Negative charged surface: 54.5296	Volume: 328.5
Hydrophobic surface: 351.461	Hydrophilic surface: 213.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.