MMsINC Database Search


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MMsINC code: MMs00848948

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(N(C)c1ccccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C21H26N2O2/c1-23(18-10-4-3-5-11-18)20(16-12-14-19(25-2)15-13-16)21(24)22-17-8-6-7-9-17/h3-5,10-15,17,20H,6-9H2,1-2H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.853 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.25906	SlogP: 4.027	Reactive groups: 0

Topological Properties
Globularity: 0.181703	Sterimol/B1: 2.13258	Sterimol/B2: 6.39626	Sterimol/B3: 6.52057
Sterimol/B4: 8.52407	Sterimol/L: 13.2369

Surface and Volume Properties
Accessible surface: 625.989	Positive charged surface: 441.114	Negative charged surface: 184.875	Volume: 349.25
Hydrophobic surface: 595.657	Hydrophilic surface: 30.332

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.