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MMsINC code: MMs01059966

Type: Neutral
Formula: C₂₁H₃₁N₃O

SMILES:

O=C(NCCN1CCCCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H31N3O/c1-4-24-17(3)16(2)19-15-18(9-10-20(19)24)21(25)22-11-14-23-12-7-5-6-8-13-23/h9-10,15H,4-8,11-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1805 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -3.3698	SlogP: 4.15024	Reactive groups: 0

Topological Properties
Globularity: 0.0208493	Sterimol/B1: 2.41447	Sterimol/B2: 2.6215	Sterimol/B3: 3.96689
Sterimol/B4: 7.60098	Sterimol/L: 19.6781

Surface and Volume Properties
Accessible surface: 656.558	Positive charged surface: 468.218	Negative charged surface: 182.37	Volume: 366.625
Hydrophobic surface: 584.503	Hydrophilic surface: 72.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01059967
CHEMDIV-ZINC06912742