MMsINC Database Search


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MMsINC code: MMs01344142

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(CC(C)C)c1ccc(cc1)-c1nn(cc1C=C(C#N)C#N)-c1ccccc1

InChI:

InChI=1/C23H20N4O/c1-17(2)16-28-22-10-8-19(9-11-22)23-20(12-18(13-24)14-25)15-27(26-23)21-6-4-3-5-7-21/h3-12,15,17H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.303 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.95881	SlogP: 5.00467	Reactive groups: 0

Topological Properties
Globularity: 0.0232468	Sterimol/B1: 2.53246	Sterimol/B2: 4.22405	Sterimol/B3: 5.54906
Sterimol/B4: 7.6982	Sterimol/L: 19.6574

Surface and Volume Properties
Accessible surface: 686.707	Positive charged surface: 372.852	Negative charged surface: 313.856	Volume: 372.625
Hydrophobic surface: 479.508	Hydrophilic surface: 207.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.