MMsINC Database Search


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MMsINC code: MMs01023315

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H27N3O2/c1-4-13(3)17-18(23)21-16-11-14(5-6-15(16)20-17)19(24)22-9-7-12(2)8-10-22/h5-6,11-13,17,20H,4,7-10H2,1-3H3,(H,21,23)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.552 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.08775	SlogP: 3.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0742048	Sterimol/B1: 2.80218	Sterimol/B2: 2.89264	Sterimol/B3: 5.22817
Sterimol/B4: 5.43078	Sterimol/L: 17.7966

Surface and Volume Properties
Accessible surface: 593.79	Positive charged surface: 423.312	Negative charged surface: 170.479	Volume: 334.375
Hydrophobic surface: 416.933	Hydrophilic surface: 176.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.