MMsINC Database Search


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MMsINC code: MMs00878365

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCC(C)C)CC(C)C

InChI:

InChI=1/C22H29N3O2/c1-14(2)10-11-23-21(26)17-13-25(12-15(3)4)22(27)20-19(17)16-8-6-7-9-18(16)24(20)5/h6-9,13-15H,10-12H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2015 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.62915	SlogP: 4.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0438103	Sterimol/B1: 2.48798	Sterimol/B2: 4.24828	Sterimol/B3: 6.8243
Sterimol/B4: 8.00671	Sterimol/L: 16.5692

Surface and Volume Properties
Accessible surface: 661.114	Positive charged surface: 461.406	Negative charged surface: 194.598	Volume: 376.875
Hydrophobic surface: 534.885	Hydrophilic surface: 126.229

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.