MMsINC Database Search


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MMsINC code: MMs01131493

Type: Neutral
Formula: C₁₈H₃₁N₃O₂

SMILES:

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

InChI:

InChI=1/C18H31N3O2/c1-6-7-11-20(13-17-9-8-10-19(17)5)18(23)14-21(16(4)22)12-15(2)3/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)=48.4706 kcal/mol

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

Topological Properties
Globularity: 0.184363	Sterimol/B1: 2.13535	Sterimol/B2: 4.13955	Sterimol/B3: 4.80478
Sterimol/B4: 11.3576	Sterimol/L: 13.637

Surface and Volume Properties
Accessible surface: 615.962	Positive charged surface: 423.982	Negative charged surface: 191.98	Volume: 347.375
Hydrophobic surface: 474.366	Hydrophilic surface: 141.596

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.