MMsINC Database Search


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MMsINC code: MMs01787296

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCO)C1=O)C

InChI:

InChI=1/C18H21N3O4/c1-18-16-12(13-9-11(25-2)3-4-14(13)19-16)5-6-21(18)15(23)10-20(7-8-22)17(18)24/h3-4,9,19,22H,5-8,10H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.919 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -2.44218	SlogP: 0.92237	Reactive groups: 0

Topological Properties
Globularity: 0.124168	Sterimol/B1: 2.22842	Sterimol/B2: 3.73252	Sterimol/B3: 5.79367
Sterimol/B4: 6.48127	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 554.189	Positive charged surface: 414.965	Negative charged surface: 133.547	Volume: 317.375
Hydrophobic surface: 423.178	Hydrophilic surface: 131.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.