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MMsINC code: MMs03024554

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(C(=O)N(C)C)C1CCCNC1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-23(2)21(24)25-18-14-9-15-22-20(18)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,9,14-15H2,1-2H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.762 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.52509	SlogP: 3.6373	Reactive groups: 0

Topological Properties
Globularity: 0.340756	Sterimol/B1: 4.23105	Sterimol/B2: 5.45021	Sterimol/B3: 5.50477
Sterimol/B4: 6.75732	Sterimol/L: 14.6653

Surface and Volume Properties
Accessible surface: 596.003	Positive charged surface: 429.499	Negative charged surface: 166.505	Volume: 350.875
Hydrophobic surface: 567.389	Hydrophilic surface: 28.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03024555
PUBCHEM-ZINC03622148