MMsINC Database Search


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MMsINC code: MMs00918680

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1c2cc(ccc2N(c2c1cccc2)CC(=O)Nc1ncccc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-9-10-18-16(12-14)21(26)15-6-2-3-7-17(15)24(18)13-20(25)23-19-8-4-5-11-22-19/h2-12H,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.571 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.08693	SlogP: 3.71122	Reactive groups: 0

Topological Properties
Globularity: 0.0959056	Sterimol/B1: 2.32124	Sterimol/B2: 4.01087	Sterimol/B3: 4.04039
Sterimol/B4: 10.6613	Sterimol/L: 15.4666

Surface and Volume Properties
Accessible surface: 592.248	Positive charged surface: 357.789	Negative charged surface: 234.459	Volume: 328.75
Hydrophobic surface: 501.993	Hydrophilic surface: 90.255

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.