MMsINC Database Search


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MMsINC code: MMs00466229

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

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

InChI:

InChI=1/C20H25N3O5/c1-20-18-13(14-9-12(26-2)5-6-15(14)21-18)7-8-23(20)16(24)10-22(19(20)25)11-17(27-3)28-4/h5-6,9,17,21H,7-8,10-11H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.599 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -2.81073	SlogP: 1.54897	Reactive groups: 0

Topological Properties
Globularity: 0.0703673	Sterimol/B1: 2.08727	Sterimol/B2: 4.99882	Sterimol/B3: 5.18333
Sterimol/B4: 6.25392	Sterimol/L: 18.7112

Surface and Volume Properties
Accessible surface: 619.2	Positive charged surface: 490.337	Negative charged surface: 123.439	Volume: 358.875
Hydrophobic surface: 525.949	Hydrophilic surface: 93.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.