MMsINC Database Search


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MMsINC code: MMs00341315

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C22H25N3O2/c1-14(2)21(26)25-18-6-4-5-16(12-18)22(27)23-10-9-17-13-24-20-8-7-15(3)11-19(17)20/h4-8,11-14,24H,9-10H2,1-3H3,(H,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5196 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.73719	SlogP: 4.04329	Reactive groups: 0

Topological Properties
Globularity: 0.0833573	Sterimol/B1: 2.25653	Sterimol/B2: 2.4136	Sterimol/B3: 6.88732
Sterimol/B4: 7.61989	Sterimol/L: 18.8192

Surface and Volume Properties
Accessible surface: 684.078	Positive charged surface: 434.647	Negative charged surface: 245.133	Volume: 366
Hydrophobic surface: 522.6	Hydrophilic surface: 161.478

Pharmacophoric Properties
Hydrogen bond donors: 3	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.