MMsINC Database Search


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MMsINC code: MMs00421223

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O/c23-18(20-14-16-6-2-1-3-7-16)15-21-10-12-22(13-11-21)17-8-4-5-9-19-17/h1-9H,10-15H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.021 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.35261	SlogP: 1.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0330584	Sterimol/B1: 3.22182	Sterimol/B2: 3.74547	Sterimol/B3: 3.90053
Sterimol/B4: 4.20849	Sterimol/L: 20.2493

Surface and Volume Properties
Accessible surface: 598.9	Positive charged surface: 428.453	Negative charged surface: 170.447	Volume: 316.625
Hydrophobic surface: 530.57	Hydrophilic surface: 68.33

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

MMs00421224
ASINEX-ZINC04981442