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MMsINC code: MMs01938356

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C22H25N3O2/c1-15-5-4-6-21(16(15)2)24-9-11-25(12-10-24)22(26)20-13-17-7-8-18(27-3)14-19(17)23-20/h4-8,13-14,23H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.946 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.4232	SlogP: 3.75574	Reactive groups: 0

Topological Properties
Globularity: 0.0723863	Sterimol/B1: 2.94702	Sterimol/B2: 3.38325	Sterimol/B3: 5.42361
Sterimol/B4: 7.30028	Sterimol/L: 19.015

Surface and Volume Properties
Accessible surface: 636.478	Positive charged surface: 424.27	Negative charged surface: 206.604	Volume: 361.75
Hydrophobic surface: 568.233	Hydrophilic surface: 68.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.