MMsINC Database Search


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MMsINC code: MMs02029789

Type: Ionized
Formula: C₂₃H₃₁N₆O₂+

SMILES:

O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C23H30N6O2/c1-17-7-9-18(10-8-17)27-13-6-14-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)16-15-26-11-4-3-5-12-26/h7-10H,3-6,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.35837 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -4.49352	SlogP: 2.08052	Reactive groups: 0

Topological Properties
Globularity: 0.0294311	Sterimol/B1: 3.31563	Sterimol/B2: 3.42515	Sterimol/B3: 3.43711
Sterimol/B4: 7.86828	Sterimol/L: 21.7554

Surface and Volume Properties
Accessible surface: 723.907	Positive charged surface: 560.162	Negative charged surface: 163.744	Volume: 419.25
Hydrophobic surface: 613.576	Hydrophilic surface: 110.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02029788
IFLAB-ZINC04249158