MMsINC Database Search


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MMsINC code: MMs03046200

Type: Ionized
Formula: C₂₂H₃₃N₃O₂+2

SMILES:

O(CC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H31N3O2/c1-24(2)12-13-27-21-15-19-17(14-20(21)26-5)10-11-23-22(19)16-6-8-18(9-7-16)25(3)4/h6-9,14-15,22-23H,10-13H2,1-5H3/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.386 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -2.95443	SlogP: 0.58887	Reactive groups: 0

Topological Properties
Globularity: 0.130354	Sterimol/B1: 2.6888	Sterimol/B2: 3.20852	Sterimol/B3: 5.15341
Sterimol/B4: 10.7426	Sterimol/L: 15.1337

Surface and Volume Properties
Accessible surface: 694.927	Positive charged surface: 622.943	Negative charged surface: 71.9839	Volume: 400.125
Hydrophobic surface: 602.153	Hydrophilic surface: 92.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03046199
PUBCHEM-ZINC03696161