MMsINC Database Search


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MMsINC code: MMs02243893

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C1N(CN(c2c1cccc2)C)C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C21H21N3O3/c1-23-13-24(20(25)16-8-4-6-10-18(16)23)19(21(26)27-2)11-14-12-22-17-9-5-3-7-15(14)17/h3-10,12,19,22H,11,13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.576 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.73421	SlogP: 2.80167	Reactive groups: 0

Topological Properties
Globularity: 0.238402	Sterimol/B1: 2.39141	Sterimol/B2: 2.81006	Sterimol/B3: 6.15184
Sterimol/B4: 9.15735	Sterimol/L: 13.9664

Surface and Volume Properties
Accessible surface: 566.833	Positive charged surface: 398.056	Negative charged surface: 165.945	Volume: 349
Hydrophobic surface: 476.022	Hydrophilic surface: 90.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.