MMsINC Database Search


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MMsINC code: MMs00432861

Type: Neutral
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O(C(=O)C[n+]1c2c(n(C)c1C)cccc2)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C21H31N2O2/c1-14(2)17-11-10-15(3)12-20(17)25-21(24)13-23-16(4)22(5)18-8-6-7-9-19(18)23/h6-9,14-15,17,20H,10-13H2,1-5H3/q+1/t15-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1299 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -5.18724	SlogP: 4.40382	Reactive groups: 1

Topological Properties
Globularity: 0.075145	Sterimol/B1: 2.17896	Sterimol/B2: 3.04196	Sterimol/B3: 4.10256
Sterimol/B4: 8.42075	Sterimol/L: 14.4031

Surface and Volume Properties
Accessible surface: 600.71	Positive charged surface: 435.066	Negative charged surface: 165.644	Volume: 363
Hydrophobic surface: 493.581	Hydrophilic surface: 107.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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.