MMsINC Database Search


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MMsINC code: MMs00250490

Type: Neutral
Formula: C₁₈H₂₆N₄O₃

SMILES:

O1CCN(CC1)C(=O)N1CCC(NC(=O)Nc2ccc(cc2)C)CC1

InChI:

InChI=1/C18H26N4O3/c1-14-2-4-15(5-3-14)19-17(23)20-16-6-8-21(9-7-16)18(24)22-10-12-25-13-11-22/h2-5,16H,6-13H2,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.62 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -2.54778	SlogP: 2.03312	Reactive groups: 0

Topological Properties
Globularity: 0.044203	Sterimol/B1: 3.0836	Sterimol/B2: 3.63629	Sterimol/B3: 3.80266
Sterimol/B4: 6.44124	Sterimol/L: 19.9206

Surface and Volume Properties
Accessible surface: 623.272	Positive charged surface: 468.755	Negative charged surface: 154.517	Volume: 335.875
Hydrophobic surface: 521.101	Hydrophilic surface: 102.171

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.