MMsINC Database Search


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MMsINC code: MMs01422917

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)CCCC)CNc1ccc(cc1)C#N

InChI:

InChI=1/C19H21N3O/c1-2-3-4-15-5-11-18(12-6-15)22-19(23)14-21-17-9-7-16(13-20)8-10-17/h5-12,21H,2-4,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.022 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.54828	SlogP: 3.95145	Reactive groups: 0

Topological Properties
Globularity: 0.0232316	Sterimol/B1: 2.2988	Sterimol/B2: 3.60274	Sterimol/B3: 4.47821
Sterimol/B4: 4.63545	Sterimol/L: 22.845

Surface and Volume Properties
Accessible surface: 628.979	Positive charged surface: 394.65	Negative charged surface: 234.329	Volume: 320
Hydrophobic surface: 461.46	Hydrophilic surface: 167.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.