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MMsINC code: MMs02247996

Type: Neutral
Formula: C₂₁H₃₄N₂O₂

SMILES:

O(C(=O)CC)C1(C(CCCC1CN(C)C)CN(C)C)c1ccccc1

InChI:

InChI=1/C21H34N2O2/c1-6-20(24)25-21(17-11-8-7-9-12-17)18(15-22(2)3)13-10-14-19(21)16-23(4)5/h7-9,11-12,18-19H,6,10,13-16H2,1-5H3/t18-,19+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.255 kcal/mol

Physical Properties
Molecular Weight: 346.515 g/mol	logS: -2.99178	SlogP: 3.6861	Reactive groups: 1

Topological Properties
Globularity: 0.342753	Sterimol/B1: 2.28277	Sterimol/B2: 4.23085	Sterimol/B3: 6.0219
Sterimol/B4: 11.0755	Sterimol/L: 14.5341

Surface and Volume Properties
Accessible surface: 602.773	Positive charged surface: 493.285	Negative charged surface: 109.487	Volume: 369.25
Hydrophobic surface: 574.971	Hydrophilic surface: 27.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02247997
NCID-ZINC01593610