MMsINC Database Search


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MMsINC code: MMs02247998

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.547 kcal/mol

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

Topological Properties
Globularity: 0.534232	Sterimol/B1: 2.60993	Sterimol/B2: 4.99557	Sterimol/B3: 5.94249
Sterimol/B4: 8.37668	Sterimol/L: 13.1508

Surface and Volume Properties
Accessible surface: 581.07	Positive charged surface: 483.229	Negative charged surface: 97.8418	Volume: 369.75
Hydrophobic surface: 554.788	Hydrophilic surface: 26.282

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: no related molecules available.