MMsINC Database Search


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MMsINC code: MMs02847379

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O1CCc2c(n(c3c2cc(cc3)C)CC[NH+](C)C)-c2c1cccc2

InChI:

InChI=1/C21H24N2O/c1-15-8-9-19-18(14-15)16-10-13-24-20-7-5-4-6-17(20)21(16)23(19)12-11-22(2)3/h4-9,14H,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.698 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.54564	SlogP: 2.96249	Reactive groups: 0

Topological Properties
Globularity: 0.134328	Sterimol/B1: 3.80928	Sterimol/B2: 3.99101	Sterimol/B3: 4.65546
Sterimol/B4: 6.74069	Sterimol/L: 13.8891

Surface and Volume Properties
Accessible surface: 582.185	Positive charged surface: 436.795	Negative charged surface: 140.382	Volume: 342
Hydrophobic surface: 514.553	Hydrophilic surface: 67.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02847378
PUBCHEM-ZINC02007986