MMsINC Database Search


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MMsINC code: MMs00421296

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CC1)CN1CCC(NC(=O)C)(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2/c1-14-3-5-16(6-4-14)19(21-15(2)23)9-11-22(12-10-19)13-18(24)20-17-7-8-17/h3-6,17H,7-13H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0258 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.18751	SlogP: 2.01232	Reactive groups: 0

Topological Properties
Globularity: 0.0778995	Sterimol/B1: 2.68902	Sterimol/B2: 3.34241	Sterimol/B3: 4.88283
Sterimol/B4: 7.76747	Sterimol/L: 18.2136

Surface and Volume Properties
Accessible surface: 614.376	Positive charged surface: 423.746	Negative charged surface: 190.63	Volume: 337.25
Hydrophobic surface: 501.366	Hydrophilic surface: 113.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00421297
ASINEX-ZINC04981559