MMsINC Database Search


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MMsINC code: MMs00464069

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CCC(C)C

InChI:

InChI=1/C19H23N3O2/c1-12(2)7-8-21-11-18(23)22-10-16-14(9-17(22)19(21)24)13-5-3-4-6-15(13)20-16/h3-6,12,17,20H,7-11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9513 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.82655	SlogP: 2.57587	Reactive groups: 0

Topological Properties
Globularity: 0.0448104	Sterimol/B1: 2.4538	Sterimol/B2: 4.30052	Sterimol/B3: 4.86236
Sterimol/B4: 5.22108	Sterimol/L: 18.2461

Surface and Volume Properties
Accessible surface: 579.87	Positive charged surface: 390.351	Negative charged surface: 184.035	Volume: 319.5
Hydrophobic surface: 432.858	Hydrophilic surface: 147.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.