MMsINC Database Search


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MMsINC code: MMs02047751

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O=C1N(CC(NC(=O)N(Cc2ccccc2)CCO)C1)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O3/c1-16-7-9-19(10-8-16)24-15-18(13-20(24)26)22-21(27)23(11-12-25)14-17-5-3-2-4-6-17/h2-10,18,25H,11-15H2,1H3,(H,22,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8108 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.45882	SlogP: 2.57082	Reactive groups: 0

Topological Properties
Globularity: 0.108961	Sterimol/B1: 3.15707	Sterimol/B2: 5.08954	Sterimol/B3: 5.6357
Sterimol/B4: 5.83035	Sterimol/L: 17.7334

Surface and Volume Properties
Accessible surface: 651.679	Positive charged surface: 424.775	Negative charged surface: 226.904	Volume: 366.125
Hydrophobic surface: 545.997	Hydrophilic surface: 105.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.