MMsINC Database Search


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MMsINC code: MMs02004429

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

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

InChI:

InChI=1/C20H27N3O3/c1-5-14(4)21-20(26)19(25)16-12-23(13-18(24)22(6-2)7-3)17-11-9-8-10-15(16)17/h8-12,14H,5-7,13H2,1-4H3,(H,21,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1642 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.62346	SlogP: 2.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0927489	Sterimol/B1: 2.3001	Sterimol/B2: 4.20537	Sterimol/B3: 5.80609
Sterimol/B4: 8.52955	Sterimol/L: 16.5814

Surface and Volume Properties
Accessible surface: 660.354	Positive charged surface: 424.35	Negative charged surface: 230.639	Volume: 360.75
Hydrophobic surface: 482.456	Hydrophilic surface: 177.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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.