MMsINC Database Search


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MMsINC code: MMs02004428

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C(C(=O)NCC(C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C20H27N3O3/c1-5-22(6-2)18(24)13-23-12-16(15-9-7-8-10-17(15)23)19(25)20(26)21-11-14(3)4/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.461 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.49802	SlogP: 2.731	Reactive groups: 0

Topological Properties
Globularity: 0.0545853	Sterimol/B1: 2.22142	Sterimol/B2: 2.44974	Sterimol/B3: 5.56645
Sterimol/B4: 10.5426	Sterimol/L: 17.998

Surface and Volume Properties
Accessible surface: 663.632	Positive charged surface: 430.426	Negative charged surface: 227.494	Volume: 362.875
Hydrophobic surface: 477.305	Hydrophilic surface: 186.327

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.