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MMsINC code: MMs00361675

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)C1CCC(CC1)c1ccccc1)c1cccnc1

InChI:

InChI=1/C22H27N3O/c26-22(20-7-4-12-23-17-20)25-15-13-24(14-16-25)21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-7,12,17,19,21H,8-11,13-16H2/t19-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.28 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.18691	SlogP: 3.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0568045	Sterimol/B1: 3.44011	Sterimol/B2: 3.5409	Sterimol/B3: 4.25129
Sterimol/B4: 5.46121	Sterimol/L: 19.4537

Surface and Volume Properties
Accessible surface: 623.339	Positive charged surface: 445.672	Negative charged surface: 177.667	Volume: 358.875
Hydrophobic surface: 575.335	Hydrophilic surface: 48.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00361676
ASINEX-ZINC04700206