MMsINC Database Search


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MMsINC code: MMs00971580

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCC(C)C)cccc2)C

InChI:

InChI=1/C19H23N3O2/c1-12(2)9-10-20-18(23)16-11-14-17(21(16)3)13-7-5-6-8-15(13)22(4)19(14)24/h5-8,11-12H,9-10H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2395 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.19426	SlogP: 3.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0175023	Sterimol/B1: 2.40309	Sterimol/B2: 3.70221	Sterimol/B3: 4.02767
Sterimol/B4: 5.84265	Sterimol/L: 18.6434

Surface and Volume Properties
Accessible surface: 593.431	Positive charged surface: 404.396	Negative charged surface: 189.035	Volume: 326.625
Hydrophobic surface: 460.301	Hydrophilic surface: 133.13

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.