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MMsINC code: MMs01379951

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)CC(=O)Nc2cc3CCCc3cc2)cc1

InChI:

InChI=1/C23H27N3O2/c1-17(27)18-6-9-22(10-7-18)26-13-11-25(12-14-26)16-23(28)24-21-8-5-19-3-2-4-20(19)15-21/h5-10,15H,2-4,11-14,16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.57 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.02874	SlogP: 3.13854	Reactive groups: 0

Topological Properties
Globularity: 0.0349751	Sterimol/B1: 2.53779	Sterimol/B2: 3.07039	Sterimol/B3: 4.69952
Sterimol/B4: 6.09643	Sterimol/L: 22.159

Surface and Volume Properties
Accessible surface: 679.667	Positive charged surface: 474.357	Negative charged surface: 205.31	Volume: 380.25
Hydrophobic surface: 588.997	Hydrophilic surface: 90.67

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

MMs01379952
ENAMINE-ZINC03336202