MMsINC Database Search


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MMsINC code: MMs02119639

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1cc(NC(=O)N2CCN(CC2)c2c(cccc2C)C)ccc1OC

InChI:

InChI=1/C21H27N3O3/c1-15-6-5-7-16(2)20(15)23-10-12-24(13-11-23)21(25)22-17-8-9-18(26-3)19(14-17)27-4/h5-9,14H,10-13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.797 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.61449	SlogP: 3.67474	Reactive groups: 0

Topological Properties
Globularity: 0.0737417	Sterimol/B1: 2.39673	Sterimol/B2: 2.87287	Sterimol/B3: 5.72855
Sterimol/B4: 6.57377	Sterimol/L: 18.8804

Surface and Volume Properties
Accessible surface: 651.625	Positive charged surface: 486.569	Negative charged surface: 165.056	Volume: 367.125
Hydrophobic surface: 591.912	Hydrophilic surface: 59.713

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