MMsINC Database Search


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MMsINC code: MMs01893736

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

OCCCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1Cc1ccccc1

InChI:

InChI=1/C24H24N4O/c1-17-19(15-18-9-3-2-4-10-18)23(26-13-7-8-14-29)28-22-12-6-5-11-21(22)27-24(28)20(17)16-25/h2-6,9-12,26,29H,7-8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.863 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.31022	SlogP: 4.12035	Reactive groups: 0

Topological Properties
Globularity: 0.156008	Sterimol/B1: 2.09943	Sterimol/B2: 6.19454	Sterimol/B3: 6.19827
Sterimol/B4: 6.31393	Sterimol/L: 15.2517

Surface and Volume Properties
Accessible surface: 654.22	Positive charged surface: 391.781	Negative charged surface: 262.439	Volume: 385.625
Hydrophobic surface: 502.248	Hydrophilic surface: 151.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.