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MMsINC code: MMs03154924

Type: Neutral
Formula: C₁₈H₂₈N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCCC(=O)NC(C)(C)C

InChI:

InChI=1/C18H28N4O2/c1-18(2,3)20-16(23)8-6-9-17(24)22-13-11-21(12-14-22)15-7-4-5-10-19-15/h4-5,7,10H,6,8-9,11-14H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.963 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -1.70064	SlogP: 1.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0431528	Sterimol/B1: 2.21787	Sterimol/B2: 4.09869	Sterimol/B3: 4.40514
Sterimol/B4: 5.70337	Sterimol/L: 20.4797

Surface and Volume Properties
Accessible surface: 632.961	Positive charged surface: 481.078	Negative charged surface: 151.883	Volume: 341.875
Hydrophobic surface: 499.333	Hydrophilic surface: 133.628

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.