MMsINC Database Search


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MMsINC code: MMs00788360

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCn1c2c(nc1C(NC=O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H23N3O2/c1-15-8-3-6-11-19(15)25-13-7-12-23-18-10-5-4-9-17(18)22-20(23)16(2)21-14-24/h3-6,8-11,14,16H,7,12-13H2,1-2H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6592 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.10699	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.123742	Sterimol/B1: 2.06787	Sterimol/B2: 5.92193	Sterimol/B3: 6.51277
Sterimol/B4: 6.69421	Sterimol/L: 16.5362

Surface and Volume Properties
Accessible surface: 638.259	Positive charged surface: 404.174	Negative charged surface: 234.085	Volume: 340.875
Hydrophobic surface: 524.589	Hydrophilic surface: 113.67

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.