MMsINC Database Search


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MMsINC code: MMs00842683

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C21H30N2O2/c1-16-8-10-17(11-9-16)13-15-23-19(24)12-14-21(23,2)20(25)22-18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0136 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.16386	SlogP: 3.36749	Reactive groups: 0

Topological Properties
Globularity: 0.115795	Sterimol/B1: 2.61098	Sterimol/B2: 4.19158	Sterimol/B3: 4.44284
Sterimol/B4: 8.42132	Sterimol/L: 16.7533

Surface and Volume Properties
Accessible surface: 628.826	Positive charged surface: 420.957	Negative charged surface: 207.869	Volume: 359.25
Hydrophobic surface: 560.931	Hydrophilic surface: 67.895

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.