MMsINC Database Search


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MMsINC code: MMs00904307

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.226 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.80036	SlogP: 2.96407	Reactive groups: 0

Topological Properties
Globularity: 0.0231053	Sterimol/B1: 2.49227	Sterimol/B2: 3.50282	Sterimol/B3: 3.67112
Sterimol/B4: 7.12547	Sterimol/L: 18.629

Surface and Volume Properties
Accessible surface: 617.535	Positive charged surface: 429.28	Negative charged surface: 188.254	Volume: 324.25
Hydrophobic surface: 516.492	Hydrophilic surface: 101.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.