MMsINC Database Search


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MMsINC code: MMs00969976

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

InChI=1/C21H19N3O3/c1-24-18(21(26)22-12-13-7-9-14(27-2)10-8-13)11-16-19(24)15-5-3-4-6-17(15)23-20(16)25/h3-11H,12H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0386 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.55911	SlogP: 3.822	Reactive groups: 0

Topological Properties
Globularity: 0.040798	Sterimol/B1: 3.62253	Sterimol/B2: 3.75548	Sterimol/B3: 5.1132
Sterimol/B4: 5.95608	Sterimol/L: 17.6044

Surface and Volume Properties
Accessible surface: 614.169	Positive charged surface: 382.065	Negative charged surface: 232.105	Volume: 341.125
Hydrophobic surface: 472.994	Hydrophilic surface: 141.175

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.