MMsINC Database Search


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MMsINC code: MMs02587570

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-12(2)17(18-20-15-9-4-5-10-16(15)21-18)22-19(23)13-7-6-8-14(11-13)24-3/h4-12,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3377 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.33156	SlogP: 3.7941	Reactive groups: 0

Topological Properties
Globularity: 0.0649472	Sterimol/B1: 2.29006	Sterimol/B2: 3.15552	Sterimol/B3: 4.65119
Sterimol/B4: 7.68771	Sterimol/L: 17.9846

Surface and Volume Properties
Accessible surface: 595.731	Positive charged surface: 381.754	Negative charged surface: 213.977	Volume: 321.125
Hydrophobic surface: 489.097	Hydrophilic surface: 106.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.