MMsINC Database Search


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MMsINC code: MMs01807351

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O(CC)c1cc2c3N=CN(CCCOCCCC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C19H25N3O3/c1-3-5-10-24-11-6-9-22-13-20-17-15-12-14(25-4-2)7-8-16(15)21-18(17)19(22)23/h7-8,12-13,21H,3-6,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6395 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -4.19076	SlogP: 3.889	Reactive groups: 0

Topological Properties
Globularity: 0.0366507	Sterimol/B1: 2.64541	Sterimol/B2: 2.96683	Sterimol/B3: 5.23272
Sterimol/B4: 5.94458	Sterimol/L: 23.6888

Surface and Volume Properties
Accessible surface: 666.99	Positive charged surface: 486.593	Negative charged surface: 175.377	Volume: 343.625
Hydrophobic surface: 507.797	Hydrophilic surface: 159.193

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.