MMsINC Database Search


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MMsINC code: MMs00105072

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(15-23-17-6-2-1-3-7-17)21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h1-8,13H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7688 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.05833	SlogP: 2.0712	Reactive groups: 0

Topological Properties
Globularity: 0.034775	Sterimol/B1: 3.27992	Sterimol/B2: 3.33477	Sterimol/B3: 3.40413
Sterimol/B4: 6.8868	Sterimol/L: 17.4397

Surface and Volume Properties
Accessible surface: 583.118	Positive charged surface: 412.705	Negative charged surface: 170.413	Volume: 309.75
Hydrophobic surface: 515.851	Hydrophilic surface: 67.267

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

MMs00105073
ASINEX-ZINC00273050