MMsINC Database Search


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MMsINC code: MMs03639110

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O1CCCN(C2CCN(CC2)C(=O)c2nc3c(cc2)cccc3O)C1=O

InChI:

InChI=1/C19H21N3O4/c23-16-4-1-3-13-5-6-15(20-17(13)16)18(24)21-10-7-14(8-11-21)22-9-2-12-26-19(22)25/h1,3-6,14,23H,2,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.842 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.85092	SlogP: 2.3873	Reactive groups: 0

Topological Properties
Globularity: 0.0725278	Sterimol/B1: 3.11957	Sterimol/B2: 3.48411	Sterimol/B3: 4.17539
Sterimol/B4: 7.13518	Sterimol/L: 16.3915

Surface and Volume Properties
Accessible surface: 580.6	Positive charged surface: 402.687	Negative charged surface: 172.229	Volume: 326.25
Hydrophobic surface: 450.258	Hydrophilic surface: 130.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.