MMsINC Database Search


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MMsINC code: MMs03240994

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)C(Nc1ccccc1)C(n1nnc2c1cccc2)C#C

InChI:

InChI=1/C23H20N4O/c1-3-21(27-22-12-8-7-11-20(22)25-26-27)23(24-18-9-5-4-6-10-18)17-13-15-19(28-2)16-14-17/h1,4-16,21,23-24H,2H3/t21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.807 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.3784	SlogP: 4.65861	Reactive groups: 0

Topological Properties
Globularity: 0.167803	Sterimol/B1: 2.01736	Sterimol/B2: 4.35866	Sterimol/B3: 5.2943
Sterimol/B4: 9.70153	Sterimol/L: 16.8816

Surface and Volume Properties
Accessible surface: 643.867	Positive charged surface: 356.787	Negative charged surface: 287.08	Volume: 370.125
Hydrophobic surface: 579.93	Hydrophilic surface: 63.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.