MMsINC Database Search


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MMsINC code: MMs01165483

Type: Neutral
Formula: C₁₈H₃₁N₃O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(=O)C)CCCC

InChI:

InChI=1/C18H31N3O2/c1-6-7-11-20(16(4)22)14-18(23)21(12-15(2)3)13-17-9-8-10-19(17)5/h8-10,15H,6-7,11-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1765 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -1.76406	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.107487	Sterimol/B1: 3.76591	Sterimol/B2: 4.14529	Sterimol/B3: 5.1364
Sterimol/B4: 6.6436	Sterimol/L: 16.486

Surface and Volume Properties
Accessible surface: 591.8	Positive charged surface: 420.746	Negative charged surface: 171.054	Volume: 346.625
Hydrophobic surface: 465.718	Hydrophilic surface: 126.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.