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MMsINC code: MMs00921744

Type: Neutral
Formula: C₂₁H₃₁N₃O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCCN1CCCCC1

InChI:

InChI=1/C21H31N3O2/c25-20-11-10-19(24(20)17-12-18-8-3-1-4-9-18)21(26)22-13-7-16-23-14-5-2-6-15-23/h1,3-4,8-9,19H,2,5-7,10-17H2,(H,22,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3663 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -2.7454	SlogP: 2.21227	Reactive groups: 0

Topological Properties
Globularity: 0.0364687	Sterimol/B1: 2.50791	Sterimol/B2: 3.4416	Sterimol/B3: 3.54392
Sterimol/B4: 10.6235	Sterimol/L: 18.8437

Surface and Volume Properties
Accessible surface: 686.739	Positive charged surface: 499.525	Negative charged surface: 187.214	Volume: 373.625
Hydrophobic surface: 614.033	Hydrophilic surface: 72.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00921745
CHEMDIV-ZINC03958337