MMsINC Database Search


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MMsINC code: MMs00235534

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O3/c1-26-18-9-5-6-15(19(18)27-2)21(25)24-12-10-14(11-13-24)20-22-16-7-3-4-8-17(16)23-20/h3-9,14H,10-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2442 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.03361	SlogP: 3.5999	Reactive groups: 0

Topological Properties
Globularity: 0.11109	Sterimol/B1: 2.40179	Sterimol/B2: 3.50979	Sterimol/B3: 5.03125
Sterimol/B4: 7.44446	Sterimol/L: 17.9916

Surface and Volume Properties
Accessible surface: 627.24	Positive charged surface: 441.012	Negative charged surface: 186.228	Volume: 354.5
Hydrophobic surface: 549.577	Hydrophilic surface: 77.663

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.