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MMsINC code: MMs00974433

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C(=O)c1ccc(NC2CCCc3c2[nH]c2c3cc(cc2)C)cc1)CC

InChI:

InChI=1/C22H24N2O2/c1-3-26-22(25)15-8-10-16(11-9-15)23-20-6-4-5-17-18-13-14(2)7-12-19(18)24-21(17)20/h7-13,20,23-24H,3-6H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.175 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.16233	SlogP: 5.23799	Reactive groups: 0

Topological Properties
Globularity: 0.0493908	Sterimol/B1: 2.185	Sterimol/B2: 4.59724	Sterimol/B3: 5.50445
Sterimol/B4: 5.95614	Sterimol/L: 20.9907

Surface and Volume Properties
Accessible surface: 647.556	Positive charged surface: 428.185	Negative charged surface: 213.615	Volume: 354
Hydrophobic surface: 551.606	Hydrophilic surface: 95.95

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.