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MMsINC code: MMs02116939

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O=C(C(CC)CC)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C17H24N4O2/c1-3-13(4-2)16(22)14-10-15(20-11-14)17(23)19-6-5-8-21-9-7-18-12-21/h7,9-13,20H,3-6,8H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6282 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -2.36774	SlogP: 2.9166	Reactive groups: 0

Topological Properties
Globularity: 0.0423237	Sterimol/B1: 2.27015	Sterimol/B2: 2.90217	Sterimol/B3: 4.36493
Sterimol/B4: 6.44058	Sterimol/L: 19.063

Surface and Volume Properties
Accessible surface: 623.811	Positive charged surface: 433.369	Negative charged surface: 190.442	Volume: 323.5
Hydrophobic surface: 426.18	Hydrophilic surface: 197.631

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: no related molecules available.