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MMsINC code: MMs01059972

Type: Neutral
Formula: C₂₁H₃₁N₃O

SMILES:

O=C(NCCN1CCCCC1C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H31N3O/c1-5-24-17(4)16(3)19-14-18(9-10-20(19)24)21(25)22-11-13-23-12-7-6-8-15(23)2/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1049 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -3.49524	SlogP: 4.14864	Reactive groups: 0

Topological Properties
Globularity: 0.0336353	Sterimol/B1: 2.07734	Sterimol/B2: 2.46026	Sterimol/B3: 5.32661
Sterimol/B4: 7.39335	Sterimol/L: 19.4249

Surface and Volume Properties
Accessible surface: 655.95	Positive charged surface: 462.766	Negative charged surface: 187.457	Volume: 367.75
Hydrophobic surface: 568.602	Hydrophilic surface: 87.348

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

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

MMs01059973
CHEMDIV-ZINC06912775