MMsINC Database Search


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MMsINC code: MMs02061280

Type: Ionized
Formula: C₂₃H₃₃N₆O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C23H32N6O2/c1-3-26-11-13-27(14-12-26)21-9-10-22(25-24-21)28-15-17-29(18-16-28)23(30)19-5-7-20(8-6-19)31-4-2/h5-10H,3-4,11-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.21 kcal/mol

Physical Properties
Molecular Weight: 425.557 g/mol	logS: -3.30736	SlogP: 0.5625	Reactive groups: 0

Topological Properties
Globularity: 0.0195157	Sterimol/B1: 3.00705	Sterimol/B2: 4.19101	Sterimol/B3: 4.42194
Sterimol/B4: 6.49128	Sterimol/L: 24.9469

Surface and Volume Properties
Accessible surface: 773.648	Positive charged surface: 592.024	Negative charged surface: 181.624	Volume: 434.125
Hydrophobic surface: 600.6	Hydrophilic surface: 173.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02061279
IFLAB-ZINC04583384