MMsINC Database Search


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MMsINC code: MMs01174522

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCC

InChI:

InChI=1/C21H22N2O2/c1-4-10-22-21(24)18-13-20(15-6-5-7-16(12-15)25-3)23-19-9-8-14(2)11-17(18)19/h5-9,11-13H,4,10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5965 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.56801	SlogP: 4.35862	Reactive groups: 0

Topological Properties
Globularity: 0.0114219	Sterimol/B1: 2.47795	Sterimol/B2: 2.50319	Sterimol/B3: 2.56354
Sterimol/B4: 11.8022	Sterimol/L: 16.7861

Surface and Volume Properties
Accessible surface: 620.312	Positive charged surface: 408.261	Negative charged surface: 200.729	Volume: 339.75
Hydrophobic surface: 535.391	Hydrophilic surface: 84.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.