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MMsINC code: MMs01537538

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C21H24N2O2/c1-15-20(18-5-3-4-6-19(18)22-15)21(23-11-13-25-14-12-23)16-7-9-17(24-2)10-8-16/h3-10,21-22H,11-14H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3545 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.94499	SlogP: 2.58492	Reactive groups: 0

Topological Properties
Globularity: 0.277466	Sterimol/B1: 2.42945	Sterimol/B2: 5.59245	Sterimol/B3: 6.38455
Sterimol/B4: 7.01594	Sterimol/L: 14.6207

Surface and Volume Properties
Accessible surface: 589.1	Positive charged surface: 428.586	Negative charged surface: 158.349	Volume: 348.5
Hydrophobic surface: 534.057	Hydrophilic surface: 55.043

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

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Parent related molecule:

MMs01537537
ENAMINE-ZINC04263379