MMsINC Database Search


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MMsINC code: MMs03243620

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)-c1c2CCCCCc2nc(N)c1C#N

InChI:

InChI=1/C19H21N3O/c1-2-23-14-10-8-13(9-11-14)18-15-6-4-3-5-7-17(15)22-19(21)16(18)12-20/h8-11H,2-7H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8979 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.91781	SlogP: 3.87002	Reactive groups: 0

Topological Properties
Globularity: 0.0675022	Sterimol/B1: 2.95074	Sterimol/B2: 3.89192	Sterimol/B3: 4.33592
Sterimol/B4: 7.13855	Sterimol/L: 15.3485

Surface and Volume Properties
Accessible surface: 561.495	Positive charged surface: 382.732	Negative charged surface: 177.344	Volume: 309
Hydrophobic surface: 397.399	Hydrophilic surface: 164.096

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.