MMsINC Database Search


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MMsINC code: MMs00520592

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(N=C(C)C1CCC(=O)N1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-15-18(21(26)24(22-15)17-8-3-2-4-9-17)11-12-20(25)23-14-13-16-7-5-6-10-19(16)23/h2-10,18H,11-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.689 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.0897	SlogP: 3.39477	Reactive groups: 0

Topological Properties
Globularity: 0.0855678	Sterimol/B1: 1.969	Sterimol/B2: 3.08433	Sterimol/B3: 5.25771
Sterimol/B4: 9.34926	Sterimol/L: 16.7761

Surface and Volume Properties
Accessible surface: 615.148	Positive charged surface: 381.821	Negative charged surface: 233.327	Volume: 338.25
Hydrophobic surface: 546.912	Hydrophilic surface: 68.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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.