MMsINC Database Search


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MMsINC code: MMs03191974

Type: Ionized
Formula: C₂₁H₃₂N₂O+2

SMILES:

Oc1c(cc(cc1C[NH+](C)C)C(C)(C)c1ccccc1)C[NH+](C)C

InChI:

InChI=1/C21H30N2O/c1-21(2,18-10-8-7-9-11-18)19-12-16(14-22(3)4)20(24)17(13-19)15-23(5)6/h7-13,24H,14-15H2,1-6H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3117 kcal/mol

Physical Properties
Molecular Weight: 328.5 g/mol	logS: -3.86387	SlogP: 1.5399	Reactive groups: 0

Topological Properties
Globularity: 0.230643	Sterimol/B1: 3.3542	Sterimol/B2: 3.36684	Sterimol/B3: 6.24846
Sterimol/B4: 8.9621	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 629.42	Positive charged surface: 514.72	Negative charged surface: 114.7	Volume: 370.125
Hydrophobic surface: 483.847	Hydrophilic surface: 145.573

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

MMs03191973
PUBCHEM-ZINC05041806