MMsINC Database Search


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MMsINC code: MMs01453038

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C1N(CC(C)C)C(=O)N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C1=O

InChI:

InChI=1/C21H23N3O4/c1-4-22(17-11-7-9-15-8-5-6-10-16(15)17)18(25)13-24-20(27)19(26)23(21(24)28)12-14(2)3/h5-11,14H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2236 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -5.14209	SlogP: 2.6395	Reactive groups: 0

Topological Properties
Globularity: 0.131408	Sterimol/B1: 2.50864	Sterimol/B2: 4.73769	Sterimol/B3: 6.13777
Sterimol/B4: 6.76878	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 628.799	Positive charged surface: 367.073	Negative charged surface: 254.435	Volume: 363.875
Hydrophobic surface: 444.871	Hydrophilic surface: 183.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.