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MMsINC code: MMs00394678

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC1CC2N(C(C1)CCC2)Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H30N2O/c1-20(2,3)19(23)21-16-12-17-10-7-11-18(13-16)22(17)14-15-8-5-4-6-9-15/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,21,23)/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5362 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -3.3481	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.139397	Sterimol/B1: 3.47926	Sterimol/B2: 3.83211	Sterimol/B3: 4.0644
Sterimol/B4: 7.74806	Sterimol/L: 14.2515

Surface and Volume Properties
Accessible surface: 583.712	Positive charged surface: 402.503	Negative charged surface: 181.208	Volume: 335.25
Hydrophobic surface: 500.887	Hydrophilic surface: 82.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00394679
ASINEX-ZINC04887926