MMsINC Database Search


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MMsINC code: MMs01394826

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccccc1C#N)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H21N3O/c21-15-18-8-4-5-9-19(18)22-20(24)23-12-10-17(11-13-23)14-16-6-2-1-3-7-16/h1-9,17H,10-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6819 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.44466	SlogP: 4.04485	Reactive groups: 0

Topological Properties
Globularity: 0.047517	Sterimol/B1: 3.33436	Sterimol/B2: 3.46063	Sterimol/B3: 3.61632
Sterimol/B4: 6.68667	Sterimol/L: 17.6182

Surface and Volume Properties
Accessible surface: 586.507	Positive charged surface: 366.092	Negative charged surface: 220.414	Volume: 323.25
Hydrophobic surface: 487.974	Hydrophilic surface: 98.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.