MMsINC Database Search


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MMsINC code: MMs01389414

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1ccccc1Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c24-21(22-15-16-25-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-17-9-3-1-4-10-17/h1-14,23H,15-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.376 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.99605	SlogP: 4.239	Reactive groups: 0

Topological Properties
Globularity: 0.115781	Sterimol/B1: 2.40765	Sterimol/B2: 3.1043	Sterimol/B3: 5.50548
Sterimol/B4: 9.11437	Sterimol/L: 16.253

Surface and Volume Properties
Accessible surface: 623.328	Positive charged surface: 377.252	Negative charged surface: 246.076	Volume: 333
Hydrophobic surface: 579.8	Hydrophilic surface: 43.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.