MMsINC Database Search


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MMsINC code: MMs00891904

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C21H25N3O2/c1-16-5-7-17(8-6-16)10-13-24-19(25)9-11-21(24,2)20(26)23-15-18-4-3-12-22-14-18/h3-8,12,14H,9-11,13,15H2,1-2H3,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9158 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.20248	SlogP: 2.89639	Reactive groups: 0

Topological Properties
Globularity: 0.124273	Sterimol/B1: 3.81672	Sterimol/B2: 4.04323	Sterimol/B3: 4.95314
Sterimol/B4: 7.82678	Sterimol/L: 16.7425

Surface and Volume Properties
Accessible surface: 637.273	Positive charged surface: 404.776	Negative charged surface: 232.497	Volume: 356.5
Hydrophobic surface: 542.723	Hydrophilic surface: 94.55

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: no related molecules available.