MMsINC Database Search


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MMsINC code: MMs02335359

Type: Neutral
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(C(=O)N(C)C)c1c(cccc1C[N+](CC)(C)C)Cc1ccccc1

InChI:

InChI=1/C21H29N2O2/c1-6-23(4,5)16-19-14-10-13-18(15-17-11-8-7-9-12-17)20(19)25-21(24)22(2)3/h7-14H,6,15-16H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.742 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.33748	SlogP: 4.20047	Reactive groups: 0

Topological Properties
Globularity: 0.431315	Sterimol/B1: 3.06142	Sterimol/B2: 4.01297	Sterimol/B3: 6.86639
Sterimol/B4: 7.56153	Sterimol/L: 13.187

Surface and Volume Properties
Accessible surface: 588.328	Positive charged surface: 432.199	Negative charged surface: 156.129	Volume: 362.125
Hydrophobic surface: 519.754	Hydrophilic surface: 68.574

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

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.