MMsINC Database Search


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MMsINC code: MMs01133697

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCCC)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H27N3O2/c1-5-6-13-24-23(27)22-15-21(18-8-7-16(2)17(3)14-18)25-26(22)19-9-11-20(28-4)12-10-19/h7-12,14-15H,5-6,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9052 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.27544	SlogP: 4.69464	Reactive groups: 0

Topological Properties
Globularity: 0.0253702	Sterimol/B1: 1.97759	Sterimol/B2: 2.88975	Sterimol/B3: 3.27552
Sterimol/B4: 14.2941	Sterimol/L: 17.8029

Surface and Volume Properties
Accessible surface: 716.57	Positive charged surface: 477.914	Negative charged surface: 238.656	Volume: 387.25
Hydrophobic surface: 633.687	Hydrophilic surface: 82.883

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.