MMsINC Database Search


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MMsINC code: MMs02847375

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

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

InChI:

InChI=1/C22H26N2O/c1-16-9-10-20-19(15-16)17-11-14-25-21-8-5-4-7-18(21)22(17)24(20)13-6-12-23(2)3/h4-5,7-10,15H,6,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0544 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.74741	SlogP: 3.35259	Reactive groups: 0

Topological Properties
Globularity: 0.155702	Sterimol/B1: 2.34279	Sterimol/B2: 3.86855	Sterimol/B3: 4.39808
Sterimol/B4: 11.0092	Sterimol/L: 14.5993

Surface and Volume Properties
Accessible surface: 624.573	Positive charged surface: 469.852	Negative charged surface: 149.42	Volume: 358.125
Hydrophobic surface: 553.273	Hydrophilic surface: 71.3

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:

MMs02847374
PUBCHEM-ZINC02007982