MMsINC Database Search


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MMsINC code: MMs01337111

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CNc2ccccc2C(CC)C)cc1)CC

InChI:

InChI=1/C21H26N2O3/c1-4-15(3)18-8-6-7-9-19(18)22-14-20(24)23-17-12-10-16(11-13-17)21(25)26-5-2/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.532 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.59284	SlogP: 4.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0246087	Sterimol/B1: 2.11141	Sterimol/B2: 2.55868	Sterimol/B3: 4.65722
Sterimol/B4: 8.91137	Sterimol/L: 19.7908

Surface and Volume Properties
Accessible surface: 679.577	Positive charged surface: 445.578	Negative charged surface: 234	Volume: 362.5
Hydrophobic surface: 524.057	Hydrophilic surface: 155.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.