MMsINC Database Search


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MMsINC code: MMs00466264

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1cc(ccc1)C)C

InChI:

InChI=1/C22H21N3O3/c1-13-5-4-6-14(11-13)25-20(26)22(2)19-16(9-10-24(22)21(25)27)17-12-15(28-3)7-8-18(17)23-19/h4-8,11-12,23H,9-10H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7516 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.99846	SlogP: 4.03649	Reactive groups: 0

Topological Properties
Globularity: 0.121639	Sterimol/B1: 2.51584	Sterimol/B2: 4.90742	Sterimol/B3: 5.04776
Sterimol/B4: 7.10299	Sterimol/L: 18.629

Surface and Volume Properties
Accessible surface: 618.674	Positive charged surface: 398.142	Negative charged surface: 215.119	Volume: 352.5
Hydrophobic surface: 527.207	Hydrophilic surface: 91.467

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

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Ions/Tautomers related molecules: no related molecules available.