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MMsINC code: MMs01413419

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)C(N(Cc2ccc(cc2)CC)C)C)cc1

InChI:

InChI=1/C21H26N2O2/c1-5-17-6-8-18(9-7-17)14-23(4)15(2)21(25)22-20-12-10-19(11-13-20)16(3)24/h6-13,15H,5,14H2,1-4H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.19 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.88138	SlogP: 4.17697	Reactive groups: 0

Topological Properties
Globularity: 0.0369904	Sterimol/B1: 2.24798	Sterimol/B2: 2.76447	Sterimol/B3: 4.56592
Sterimol/B4: 8.46222	Sterimol/L: 18.3705

Surface and Volume Properties
Accessible surface: 644.037	Positive charged surface: 411.607	Negative charged surface: 232.43	Volume: 351.875
Hydrophobic surface: 527.521	Hydrophilic surface: 116.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01413420
ENAMINE-ZINC03390896