MMsINC Database Search


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MMsINC code: MMs00816827

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(CC)c1ccccc1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H23N3O/c1-2-22-17-8-4-3-7-16(17)15-20-11-13-21(14-12-20)18-9-5-6-10-19-18/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.535 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -2.55763	SlogP: 3.0689	Reactive groups: 0

Topological Properties
Globularity: 0.11568	Sterimol/B1: 2.48614	Sterimol/B2: 2.92024	Sterimol/B3: 5.04389
Sterimol/B4: 8.23874	Sterimol/L: 15.3787

Surface and Volume Properties
Accessible surface: 560.664	Positive charged surface: 410.112	Negative charged surface: 150.552	Volume: 307.625
Hydrophobic surface: 507.895	Hydrophilic surface: 52.769

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

MMs00816828
CHEMBRIDGE-ZINC04977989