MMsINC Database Search


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MMsINC code: MMs00842041

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC1CCCC1)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C22H25N3O/c1-14-10-15(2)12-19(11-14)25-16(3)23-20-13-17(8-9-21(20)25)22(26)24-18-6-4-5-7-18/h8-13,18H,4-7H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2906 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.56463	SlogP: 4.62316	Reactive groups: 0

Topological Properties
Globularity: 0.0680839	Sterimol/B1: 2.29126	Sterimol/B2: 2.46641	Sterimol/B3: 6.20107
Sterimol/B4: 8.69522	Sterimol/L: 18.1053

Surface and Volume Properties
Accessible surface: 653.342	Positive charged surface: 424.347	Negative charged surface: 228.995	Volume: 357.875
Hydrophobic surface: 593.371	Hydrophilic surface: 59.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.