MMsINC Database Search


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MMsINC code: MMs01194795

Type: Neutral
Formula: C₁₈H₃₀N₄O₂

SMILES:

O1CCCC1CN(Cc1cc(N)ccc1N(C)C)C(=O)NC(C)C

InChI:

InChI=1/C18H30N4O2/c1-13(2)20-18(23)22(12-16-6-5-9-24-16)11-14-10-15(19)7-8-17(14)21(3)4/h7-8,10,13,16H,5-6,9,11-12,19H2,1-4H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2645 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -2.26397	SlogP: 2.7002	Reactive groups: 0

Topological Properties
Globularity: 0.239205	Sterimol/B1: 2.36234	Sterimol/B2: 3.45253	Sterimol/B3: 7.09791
Sterimol/B4: 8.56202	Sterimol/L: 12.9176

Surface and Volume Properties
Accessible surface: 636.56	Positive charged surface: 509.61	Negative charged surface: 126.951	Volume: 348.5
Hydrophobic surface: 506.104	Hydrophilic surface: 130.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.