MMsINC Database Search


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MMsINC code: MMs00953319

Type: Neutral
Formula: C₂₃H₃₀N₄O+2

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2[n+](c1)c1c(n2CC[NH+](CC)CC)cccc1

InChI:

InChI=1/C23H28N4O/c1-4-25(5-2)15-16-26-21-9-7-8-10-22(21)27-17-20(24-23(26)27)18-11-13-19(14-12-18)28-6-3/h7-14,17H,4-6,15-16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2636 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.66178	SlogP: 2.9649	Reactive groups: 0

Topological Properties
Globularity: 0.0467567	Sterimol/B1: 2.28445	Sterimol/B2: 2.67658	Sterimol/B3: 5.26392
Sterimol/B4: 10.8881	Sterimol/L: 18.8103

Surface and Volume Properties
Accessible surface: 719.436	Positive charged surface: 515.423	Negative charged surface: 204.013	Volume: 400.25
Hydrophobic surface: 575.731	Hydrophilic surface: 143.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.