MMsINC Database Search


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MMsINC code: MMs00515848

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C23H20N4O2/c1-16-9-11-17(12-10-16)22-19-7-2-3-8-20(19)23(29)27(26-22)15-21(28)25-14-18-6-4-5-13-24-18/h2-13H,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.296 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.16253	SlogP: 3.18102	Reactive groups: 0

Topological Properties
Globularity: 0.0263538	Sterimol/B1: 2.44606	Sterimol/B2: 2.94143	Sterimol/B3: 3.55263
Sterimol/B4: 10.7919	Sterimol/L: 18.9024

Surface and Volume Properties
Accessible surface: 680.966	Positive charged surface: 416.979	Negative charged surface: 263.987	Volume: 372.125
Hydrophobic surface: 573.059	Hydrophilic surface: 107.907

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.