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MMsINC code: MMs01185800

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCCC1Cn1c2c(nc1CNC(=O)CC)cc(cc2)C(O)=O

InChI:

InChI=1/C17H21N3O4/c1-2-16(21)18-9-15-19-13-8-11(17(22)23)5-6-14(13)20(15)10-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,21)(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3995 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.55009	SlogP: 2.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0762147	Sterimol/B1: 2.45204	Sterimol/B2: 3.15193	Sterimol/B3: 4.03739
Sterimol/B4: 7.69379	Sterimol/L: 16.8076

Surface and Volume Properties
Accessible surface: 561.576	Positive charged surface: 381.561	Negative charged surface: 180.015	Volume: 312.75
Hydrophobic surface: 375.394	Hydrophilic surface: 186.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01185801
COMGENEX-ZINC06690429