MMsINC Database Search


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MMsINC code: MMs02329258

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(N(C(=O)C12CCC2)c1ccccc1)C1(CCCCC1)C#N

InChI:

InChI=1/C19H21N3O2/c20-14-18(10-5-2-6-11-18)22-17(24)19(12-7-13-19)16(23)21(22)15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.497 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.35547	SlogP: 3.17358	Reactive groups: 0

Topological Properties
Globularity: 0.176252	Sterimol/B1: 2.20678	Sterimol/B2: 3.57791	Sterimol/B3: 4.98174
Sterimol/B4: 8.89359	Sterimol/L: 13.1547

Surface and Volume Properties
Accessible surface: 531.492	Positive charged surface: 217.323	Negative charged surface: 174.842	Volume: 310.75
Hydrophobic surface: 438.636	Hydrophilic surface: 92.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.