MMsINC Database Search


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MMsINC code: MMs01910500

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(CC(C)C)c1ccc(cc1CC=1C(=O)N=C(NC=1O)N)C(=O)C

InChI:

InChI=1/C17H21N3O4/c1-9(2)8-24-14-5-4-11(10(3)21)6-12(14)7-13-15(22)19-17(18)20-16(13)23/h4-6,9H,7-8H2,1-3H3,(H4,18,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.551 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.50946	SlogP: 1.68057	Reactive groups: 0

Topological Properties
Globularity: 0.153213	Sterimol/B1: 2.59628	Sterimol/B2: 5.02402	Sterimol/B3: 5.77074
Sterimol/B4: 7.73291	Sterimol/L: 13.7567

Surface and Volume Properties
Accessible surface: 566.4	Positive charged surface: 389.244	Negative charged surface: 177.156	Volume: 312.5
Hydrophobic surface: 312.168	Hydrophilic surface: 254.232

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.