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MMsINC code: MMs00418384

Type: Neutral
Formula: C₁₆H₃₃N₃O

SMILES:

O=C(N1C(CCCC1C)C)C(NCCN(CC)CC)C

InChI:

InChI=1/C16H33N3O/c1-6-18(7-2)12-11-17-15(5)16(20)19-13(3)9-8-10-14(19)4/h13-15,17H,6-12H2,1-5H3/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6144 kcal/mol

Physical Properties
Molecular Weight: 283.46 g/mol	logS: -1.71215	SlogP: 2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.0828628	Sterimol/B1: 2.3504	Sterimol/B2: 3.1227	Sterimol/B3: 4.70102
Sterimol/B4: 6.74169	Sterimol/L: 15.2968

Surface and Volume Properties
Accessible surface: 575.407	Positive charged surface: 442.338	Negative charged surface: 133.069	Volume: 317.25
Hydrophobic surface: 448.39	Hydrophilic surface: 127.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00418385
ASINEX-ZINC04969368