MMsINC Database Search


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MMsINC code: MMs02357693

Type: Neutral
Formula: C₂₁H₂₁N₃

SMILES:

N(CCC#N)(C)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)CC

InChI:

InChI=1/C21H21N3/c1-3-17-5-9-19(10-6-17)20(16-23)15-18-7-11-21(12-8-18)24(2)14-4-13-22/h5-12,15H,3-4,14H2,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.383 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -5.19496	SlogP: 4.66304	Reactive groups: 0

Topological Properties
Globularity: 0.0350747	Sterimol/B1: 3.23839	Sterimol/B2: 4.07692	Sterimol/B3: 4.74591
Sterimol/B4: 5.48648	Sterimol/L: 19.1182

Surface and Volume Properties
Accessible surface: 621.973	Positive charged surface: 391.196	Negative charged surface: 230.777	Volume: 337.375
Hydrophobic surface: 456.425	Hydrophilic surface: 165.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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.