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MMsINC code: MMs00901261

Type: Neutral
Formula: C₂₁H₃₁N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCN1CCCCCC1

InChI:

InChI=1/C21H31N3O2/c1-17-6-8-18(9-7-17)16-24-19(10-11-20(24)25)21(26)22-12-15-23-13-4-2-3-5-14-23/h6-9,19H,2-5,10-16H2,1H3,(H,22,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7196 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -3.15785	SlogP: 2.74462	Reactive groups: 0

Topological Properties
Globularity: 0.0576462	Sterimol/B1: 2.31065	Sterimol/B2: 3.0223	Sterimol/B3: 4.43509
Sterimol/B4: 9.66518	Sterimol/L: 17.9438

Surface and Volume Properties
Accessible surface: 665.034	Positive charged surface: 485.891	Negative charged surface: 179.143	Volume: 372.875
Hydrophobic surface: 593.061	Hydrophilic surface: 71.973

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

MMs00901262
CHEMDIV-ZINC03007847