MMsINC Database Search


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MMsINC code: MMs00224568

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)NCC)cc2)C

InChI:

InChI=1/C25H24N4O2/c1-3-26-25(31)28-21-13-14-23-22(15-21)24(30)29(17(2)27-23)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3,(H2,26,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3072 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.65762	SlogP: 5.4673	Reactive groups: 0

Topological Properties
Globularity: 0.065014	Sterimol/B1: 2.97087	Sterimol/B2: 4.11345	Sterimol/B3: 4.24635
Sterimol/B4: 10.1363	Sterimol/L: 19.0546

Surface and Volume Properties
Accessible surface: 713.665	Positive charged surface: 427.241	Negative charged surface: 274.89	Volume: 401.5
Hydrophobic surface: 572.815	Hydrophilic surface: 140.85

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.