MMsINC Database Search


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MMsINC code: MMs01815120

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O1C2=C(C(C(C(OC)=O)=C1N)c1ccccc1)C(=O)N(Cc1cccnc1)C(=C2)C

InChI:

InChI=1/C23H21N3O4/c1-14-11-17-19(22(27)26(14)13-15-7-6-10-25-12-15)18(16-8-4-3-5-9-16)20(21(24)30-17)23(28)29-2/h3-12,18H,13,24H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4592 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -4.4057	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.220531	Sterimol/B1: 2.19836	Sterimol/B2: 4.49146	Sterimol/B3: 6.50374
Sterimol/B4: 7.63012	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 642.241	Positive charged surface: 427.779	Negative charged surface: 214.462	Volume: 376
Hydrophobic surface: 522.822	Hydrophilic surface: 119.419

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.