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MMsINC code: MMs01807383

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CCN1CCC(CC1)C)CC

InChI:

InChI=1/C20H27N3O3/c1-3-26-20(25)19-18(15-6-4-5-7-16(15)21-19)22-17(24)10-13-23-11-8-14(2)9-12-23/h4-7,14,21H,3,8-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4514 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.78791	SlogP: 3.4051	Reactive groups: 0

Topological Properties
Globularity: 0.0316944	Sterimol/B1: 2.56834	Sterimol/B2: 3.50669	Sterimol/B3: 3.76182
Sterimol/B4: 10.7484	Sterimol/L: 18.6964

Surface and Volume Properties
Accessible surface: 660.168	Positive charged surface: 481.302	Negative charged surface: 174.227	Volume: 354.25
Hydrophobic surface: 525.333	Hydrophilic surface: 134.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01807384
IBS-ZINC02222011