MMsINC Database Search


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MMsINC code: MMs01029329

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C24H22N4O2/c1-17-6-8-19(9-7-17)15-26-23(29)16-28-24(30)21-5-3-2-4-20(21)22(27-28)14-18-10-12-25-13-11-18/h2-13H,14-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.086 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.07108	SlogP: 3.37539	Reactive groups: 0

Topological Properties
Globularity: 0.0439372	Sterimol/B1: 3.19284	Sterimol/B2: 4.07668	Sterimol/B3: 6.07262
Sterimol/B4: 6.6685	Sterimol/L: 19.2105

Surface and Volume Properties
Accessible surface: 706.386	Positive charged surface: 460.372	Negative charged surface: 246.014	Volume: 390.75
Hydrophobic surface: 599.618	Hydrophilic surface: 106.768

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

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Ions/Tautomers related molecules: no related molecules available.