MMsINC Database Search


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MMsINC code: MMs00882999

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)CC)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O2/c1-4-15-10-12-17(13-11-15)25-14-18-19(20(25)16-8-6-5-7-9-16)21(26)24(3)22(27)23(18)2/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7817 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.27133	SlogP: 4.34847	Reactive groups: 0

Topological Properties
Globularity: 0.0524365	Sterimol/B1: 2.49638	Sterimol/B2: 4.00075	Sterimol/B3: 4.06363
Sterimol/B4: 8.59348	Sterimol/L: 16.854

Surface and Volume Properties
Accessible surface: 609.799	Positive charged surface: 416.471	Negative charged surface: 193.328	Volume: 353.375
Hydrophobic surface: 512.262	Hydrophilic surface: 97.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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.