MMsINC Database Search


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MMsINC code: MMs00135080

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(C)c1ccccc1CN1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C18H23N3O/c1-22-18-7-3-2-6-17(18)15-21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.583 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -1.8632	SlogP: 2.9408	Reactive groups: 0

Topological Properties
Globularity: 0.105194	Sterimol/B1: 1.969	Sterimol/B2: 2.1738	Sterimol/B3: 4.87158
Sterimol/B4: 7.77903	Sterimol/L: 14.7022

Surface and Volume Properties
Accessible surface: 558.252	Positive charged surface: 437.532	Negative charged surface: 120.72	Volume: 307.875
Hydrophobic surface: 526.253	Hydrophilic surface: 31.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00135081
ASINEX-ZINC00445208