MMsINC Database Search


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MMsINC code: MMs01792753

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)NCCCO)c2cc1OC

InChI:

InChI=1/C17H21N3O4/c1-23-14-8-11-4-6-20-13(12(11)9-15(14)24-2)10-16(19-17(20)22)18-5-3-7-21/h8-10,21H,3-7H2,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5646 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.75239	SlogP: 1.40687	Reactive groups: 0

Topological Properties
Globularity: 0.0218723	Sterimol/B1: 2.43192	Sterimol/B2: 3.63773	Sterimol/B3: 5.60128
Sterimol/B4: 6.17094	Sterimol/L: 19.2169

Surface and Volume Properties
Accessible surface: 605.177	Positive charged surface: 476.61	Negative charged surface: 128.566	Volume: 310.5
Hydrophobic surface: 447.529	Hydrophilic surface: 157.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.