MMsINC Database Search


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MMsINC code: MMs02067770

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(C=CC=C1C(=O)Nc1ccccc1C(=O)N)Cc1ccc(cc1)C

InChI:

InChI=1/C21H19N3O3/c1-14-8-10-15(11-9-14)13-24-12-4-6-17(21(24)27)20(26)23-18-7-3-2-5-16(18)19(22)25/h2-12H,13H2,1H3,(H2,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3925 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.08431	SlogP: 2.78132	Reactive groups: 0

Topological Properties
Globularity: 0.131769	Sterimol/B1: 2.14288	Sterimol/B2: 2.98251	Sterimol/B3: 6.24852
Sterimol/B4: 8.57806	Sterimol/L: 16.5286

Surface and Volume Properties
Accessible surface: 615.087	Positive charged surface: 369.129	Negative charged surface: 245.958	Volume: 340
Hydrophobic surface: 477.478	Hydrophilic surface: 137.609

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.