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MMsINC code: MMs01858378

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-27-18-7-8-19-20(14-23-21(19)13-18)22(26)16-25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,23H,9-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.271 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.74259	SlogP: 3.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0456892	Sterimol/B1: 2.88195	Sterimol/B2: 3.32143	Sterimol/B3: 4.27708
Sterimol/B4: 7.58231	Sterimol/L: 19.4304

Surface and Volume Properties
Accessible surface: 656.018	Positive charged surface: 457.869	Negative charged surface: 192.338	Volume: 365.125
Hydrophobic surface: 568.585	Hydrophilic surface: 87.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01858379
IBS-ZINC02420770