MMsINC Database Search


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MMsINC code: MMs01203378

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O(C)c1ccc(-n2nc(CCC)c(C(=O)NC(C)C)c2CCC)cc1

InChI:

InChI=1/C20H29N3O2/c1-6-8-17-19(20(24)21-14(3)4)18(9-7-2)23(22-17)15-10-12-16(25-5)13-11-15/h10-14H,6-9H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3755 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.45048	SlogP: 3.92404	Reactive groups: 0

Topological Properties
Globularity: 0.0772135	Sterimol/B1: 2.37196	Sterimol/B2: 3.19548	Sterimol/B3: 4.22844
Sterimol/B4: 10.0542	Sterimol/L: 17.4601

Surface and Volume Properties
Accessible surface: 638.981	Positive charged surface: 446.935	Negative charged surface: 192.046	Volume: 362.25
Hydrophobic surface: 504.516	Hydrophilic surface: 134.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.