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MMsINC code: MMs01282773

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

Oc1ccccc1N1CCN(CC1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-23-14-8-7-13-22(23)28-17-15-27(16-18-28)19-24(30)26-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25,29H,15-19H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.18 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -4.70544	SlogP: 3.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0783735	Sterimol/B1: 2.48492	Sterimol/B2: 3.8121	Sterimol/B3: 4.60777
Sterimol/B4: 8.70501	Sterimol/L: 19.3916

Surface and Volume Properties
Accessible surface: 718.158	Positive charged surface: 460.144	Negative charged surface: 258.014	Volume: 403.875
Hydrophobic surface: 635.805	Hydrophilic surface: 82.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01282774
ENAMINE-ZINC02661929