MMsINC Database Search


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MMsINC code: MMs00918223

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C1N(C(c2c1n[nH]c2-c1ccccc1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C24H19N3O/c1-16-12-14-18(15-13-16)23-20-21(17-8-4-2-5-9-17)25-26-22(20)24(28)27(23)19-10-6-3-7-11-19/h2-15,23H,1H3,(H,25,26)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.228 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.59724	SlogP: 5.23042	Reactive groups: 0

Topological Properties
Globularity: 0.178023	Sterimol/B1: 2.04329	Sterimol/B2: 2.86433	Sterimol/B3: 5.79532
Sterimol/B4: 10.0017	Sterimol/L: 15.4521

Surface and Volume Properties
Accessible surface: 609.436	Positive charged surface: 341.142	Negative charged surface: 268.294	Volume: 359.25
Hydrophobic surface: 506.887	Hydrophilic surface: 102.549

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.