MMsINC Database Search


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MMsINC code: MMs01060907

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)Nc1cc(C)c(cc1)C)Cc1cccnc1

InChI:

InChI=1/C24H22N4O2/c1-15-6-7-19(11-16(15)2)27-23(29)20-12-21-22(26-17(20)3)8-10-28(24(21)30)14-18-5-4-9-25-13-18/h4-13H,14H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.358 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.45575	SlogP: 4.54726	Reactive groups: 0

Topological Properties
Globularity: 0.0333469	Sterimol/B1: 3.45352	Sterimol/B2: 3.83576	Sterimol/B3: 3.85448
Sterimol/B4: 7.93218	Sterimol/L: 19.1746

Surface and Volume Properties
Accessible surface: 681.026	Positive charged surface: 436.687	Negative charged surface: 244.339	Volume: 385.125
Hydrophobic surface: 585.288	Hydrophilic surface: 95.738

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.