MMsINC Database Search


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MMsINC code: MMs01675964

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(C(=O)Nc2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C21H27N3O2/c1-3-17-4-6-19(7-5-17)23-21(25)16(2)22-18-8-10-20(11-9-18)24-12-14-26-15-13-24/h4-11,16,22H,3,12-15H2,1-2H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.795 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.71301	SlogP: 3.52467	Reactive groups: 0

Topological Properties
Globularity: 0.0278588	Sterimol/B1: 2.6262	Sterimol/B2: 3.28377	Sterimol/B3: 3.5647
Sterimol/B4: 5.42033	Sterimol/L: 21.2253

Surface and Volume Properties
Accessible surface: 662.912	Positive charged surface: 467.965	Negative charged surface: 194.947	Volume: 360.75
Hydrophobic surface: 545.038	Hydrophilic surface: 117.874

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.