MMsINC Database Search


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MMsINC code: MMs01121013

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)C([NH3+])Cc1ccccc1)C

InChI:

InChI=1/C20H26N2O3/c1-22(20(23)17(21)13-15-7-5-4-6-8-15)12-11-16-9-10-18(24-2)19(14-16)25-3/h4-10,14,17H,11-13,21H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9374 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.08359	SlogP: 1.55784	Reactive groups: 0

Topological Properties
Globularity: 0.0290856	Sterimol/B1: 3.08135	Sterimol/B2: 3.20659	Sterimol/B3: 3.55745
Sterimol/B4: 6.11625	Sterimol/L: 20.5275

Surface and Volume Properties
Accessible surface: 659.749	Positive charged surface: 500.291	Negative charged surface: 159.458	Volume: 357.25
Hydrophobic surface: 572.394	Hydrophilic surface: 87.355

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

MMs01121014
COMGENEX-ZINC00252268