MMsINC Database Search


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MMsINC code: MMs00434631

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)CCn2ncc3c2cccc3)CCCCC1

InChI:

InChI=1/C23H27N3O2/c1-28-20-11-9-19(10-12-20)23(14-5-2-6-15-23)25-22(27)13-16-26-21-8-4-3-7-18(21)17-24-26/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0308 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.90552	SlogP: 4.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0779831	Sterimol/B1: 2.42963	Sterimol/B2: 2.59733	Sterimol/B3: 4.63729
Sterimol/B4: 9.80332	Sterimol/L: 18.1936

Surface and Volume Properties
Accessible surface: 660.74	Positive charged surface: 462.813	Negative charged surface: 192.536	Volume: 381
Hydrophobic surface: 617.642	Hydrophilic surface: 43.098

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.