MMsINC Database Search


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MMsINC code: MMs02693494

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N\N=C\c1cc(ccc1)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H21N3O2/c1-3-5-18(23)21-17-10-8-16(9-11-17)19(24)22-20-13-15-7-4-6-14(2)12-15/h4,6-13H,3,5H2,1-2H3,(H,21,23)(H,22,24)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7211 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.93851	SlogP: 3.49752	Reactive groups: 0

Topological Properties
Globularity: 0.0066477	Sterimol/B1: 2.77592	Sterimol/B2: 2.86341	Sterimol/B3: 2.93797
Sterimol/B4: 6.90726	Sterimol/L: 21.5367

Surface and Volume Properties
Accessible surface: 652.67	Positive charged surface: 407.249	Negative charged surface: 245.421	Volume: 326
Hydrophobic surface: 506.513	Hydrophilic surface: 146.157

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: no related molecules available.