MMsINC Database Search


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MMsINC code: MMs00456437

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2/c1-14(2)19(23-20(24)18-11-7-16(4)8-12-18)21(25)22-13-17-9-5-15(3)6-10-17/h5-12,14,19H,13H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3532 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.15007	SlogP: 3.64064	Reactive groups: 0

Topological Properties
Globularity: 0.0523613	Sterimol/B1: 2.68428	Sterimol/B2: 3.34671	Sterimol/B3: 4.98924
Sterimol/B4: 6.3966	Sterimol/L: 20.4261

Surface and Volume Properties
Accessible surface: 645.945	Positive charged surface: 394.101	Negative charged surface: 251.844	Volume: 355
Hydrophobic surface: 549.024	Hydrophilic surface: 96.921

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.