MMsINC Database Search


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MMsINC code: MMs01253813

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H26N2O3/c1-16(12-13-17-8-5-4-6-9-17)22-20(24)15-26-21(25)18-10-7-11-19(14-18)23(2)3/h4-11,14,16H,12-13,15H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.043 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.22494	SlogP: 3.04687	Reactive groups: 0

Topological Properties
Globularity: 0.0351267	Sterimol/B1: 2.18185	Sterimol/B2: 2.4765	Sterimol/B3: 5.00562
Sterimol/B4: 7.82732	Sterimol/L: 21.6694

Surface and Volume Properties
Accessible surface: 685.021	Positive charged surface: 469.943	Negative charged surface: 215.078	Volume: 365
Hydrophobic surface: 585.675	Hydrophilic surface: 99.346

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.