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MMsINC code: MMs02295897

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O1CCN(CC1)CCn1cc(c2c1cccc2)C(=O)c1c2c(cccc2)c(N)cc1

InChI:

InChI=1/C25H25N3O2/c26-23-10-9-21(18-5-1-2-6-19(18)23)25(29)22-17-28(24-8-4-3-7-20(22)24)12-11-27-13-15-30-16-14-27/h1-10,17H,11-16,26H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.077 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.42973	SlogP: 4.2063	Reactive groups: 0

Topological Properties
Globularity: 0.129201	Sterimol/B1: 2.43097	Sterimol/B2: 4.19939	Sterimol/B3: 6.95842
Sterimol/B4: 8.75317	Sterimol/L: 15.9827

Surface and Volume Properties
Accessible surface: 677.182	Positive charged surface: 443.164	Negative charged surface: 222.467	Volume: 396.375
Hydrophobic surface: 576.368	Hydrophilic surface: 100.814

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

MMs02295898
NCID-ZINC01657812