MMsINC Database Search


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MMsINC code: MMs03046196

Type: Ionized
Formula: C₂₃H₃₅N₃O+2

SMILES:

O(CC[NH+](CC)CC)c1cc2c(cc1)C([NH2+]CC2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H33N3O/c1-5-26(6-2)15-16-27-21-11-12-22-19(17-21)13-14-24-23(22)18-7-9-20(10-8-18)25(3)4/h7-12,17,23-24H,5-6,13-16H2,1-4H3/p+2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9608 kcal/mol

Physical Properties
Molecular Weight: 369.553 g/mol	logS: -3.55847	SlogP: 1.36047	Reactive groups: 0

Topological Properties
Globularity: 0.0684112	Sterimol/B1: 2.10901	Sterimol/B2: 2.55415	Sterimol/B3: 5.72583
Sterimol/B4: 9.07081	Sterimol/L: 18.9067

Surface and Volume Properties
Accessible surface: 711.802	Positive charged surface: 578.907	Negative charged surface: 132.895	Volume: 408.75
Hydrophobic surface: 618.695	Hydrophilic surface: 93.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03046195
PUBCHEM-ZINC03696159