MMsINC Database Search


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MMsINC code: MMs02090727

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NC(CC)C)CC

InChI:

InChI=1/C21H26N2O4/c1-6-13(4)22-20(25)19(24)18-17(15-10-8-12(3)9-11-15)16(14(5)23-18)21(26)27-7-2/h8-11,13,23H,6-7H2,1-5H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7444 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -5.23732	SlogP: 3.57264	Reactive groups: 0

Topological Properties
Globularity: 0.0768623	Sterimol/B1: 2.42016	Sterimol/B2: 5.39824	Sterimol/B3: 6.50573
Sterimol/B4: 6.94457	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 681.54	Positive charged surface: 442.509	Negative charged surface: 239.03	Volume: 369.5
Hydrophobic surface: 510.037	Hydrophilic surface: 171.503

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.