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MMsINC code: MMs02509257

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C(=O)C1N(CCC1)CC([NH3+])Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2/c22-19(14-17-8-3-1-4-9-17)15-23-13-7-12-20(23)21(24)25-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,22H2/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3619 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.71322	SlogP: 2.31377	Reactive groups: 0

Topological Properties
Globularity: 0.0659703	Sterimol/B1: 2.86099	Sterimol/B2: 3.21237	Sterimol/B3: 4.5069
Sterimol/B4: 8.52182	Sterimol/L: 18.8643

Surface and Volume Properties
Accessible surface: 655.065	Positive charged surface: 451.217	Negative charged surface: 203.849	Volume: 356.875
Hydrophobic surface: 605.081	Hydrophilic surface: 49.984

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

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:

MMs02509256
NCID-ZINC05882980