MMsINC Database Search


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MMsINC code: MMs00229108

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C22H23N3O2/c1-25-22(27)19-10-6-5-9-18(19)20(24-25)15-11-13-16(14-12-15)21(26)23-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.957 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.47063	SlogP: 3.5871	Reactive groups: 0

Topological Properties
Globularity: 0.0249773	Sterimol/B1: 2.28619	Sterimol/B2: 2.6368	Sterimol/B3: 3.8054
Sterimol/B4: 8.5024	Sterimol/L: 18.9628

Surface and Volume Properties
Accessible surface: 633.4	Positive charged surface: 427.566	Negative charged surface: 205.834	Volume: 354.875
Hydrophobic surface: 546.275	Hydrophilic surface: 87.125

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.