MMsINC Database Search


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MMsINC code: MMs01053380

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1ccc(-n2c3CCCCc3cc2C)cc1

InChI:

InChI=1/C21H26N2O2/c1-15-13-17-5-2-3-7-20(17)23(15)18-10-8-16(9-11-18)21(24)22-14-19-6-4-12-25-19/h8-11,13,19H,2-7,12,14H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2267 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.78932	SlogP: 3.57326	Reactive groups: 0

Topological Properties
Globularity: 0.0593013	Sterimol/B1: 2.17192	Sterimol/B2: 3.08942	Sterimol/B3: 4.97412
Sterimol/B4: 8.01054	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 637.125	Positive charged surface: 468.81	Negative charged surface: 168.315	Volume: 345.625
Hydrophobic surface: 577.616	Hydrophilic surface: 59.509

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: no related molecules available.