MMsINC Database Search


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MMsINC code: MMs00068095

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C19H21N3O2/c1-11-5-4-6-14(7-11)20-18(23)10-17-19(24)22-16-9-13(3)12(2)8-15(16)21-17/h4-9,17,21H,10H2,1-3H3,(H,20,23)(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.672 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.83238	SlogP: 3.37326	Reactive groups: 0

Topological Properties
Globularity: 0.0847402	Sterimol/B1: 2.56265	Sterimol/B2: 2.79089	Sterimol/B3: 4.88435
Sterimol/B4: 8.43696	Sterimol/L: 16.238

Surface and Volume Properties
Accessible surface: 586.714	Positive charged surface: 370.077	Negative charged surface: 216.636	Volume: 316.875
Hydrophobic surface: 469.972	Hydrophilic surface: 116.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.