MMsINC Database Search


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MMsINC code: MMs00481314

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-15(2)20(23-19(24)13-17-7-5-4-6-8-17)21(25)22-14-18-11-9-16(3)10-12-18/h4-12,15,20H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7768 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.73762	SlogP: 3.26109	Reactive groups: 0

Topological Properties
Globularity: 0.0661208	Sterimol/B1: 2.7229	Sterimol/B2: 3.41985	Sterimol/B3: 5.06557
Sterimol/B4: 7.34549	Sterimol/L: 19.4878

Surface and Volume Properties
Accessible surface: 648.285	Positive charged surface: 409.38	Negative charged surface: 238.905	Volume: 354.125
Hydrophobic surface: 545.982	Hydrophilic surface: 102.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.