MMsINC Database Search


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MMsINC code: MMs00383031

Type: Neutral
Formula: C₂₄H₃₄N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H34N2O2/c1-24(2,3)21-9-11-23(12-10-21)28-19-22(27)18-26-15-13-25(14-16-26)17-20-7-5-4-6-8-20/h4-12,22,27H,13-19H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.691 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -4.96482	SlogP: 3.808	Reactive groups: 0

Topological Properties
Globularity: 0.0323559	Sterimol/B1: 2.49836	Sterimol/B2: 3.85397	Sterimol/B3: 4.34204
Sterimol/B4: 5.22735	Sterimol/L: 22.7036

Surface and Volume Properties
Accessible surface: 727.57	Positive charged surface: 517.712	Negative charged surface: 209.858	Volume: 407.75
Hydrophobic surface: 620.937	Hydrophilic surface: 106.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00383032
ASINEX-ZINC04853580