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MMsINC code: MMs00587131

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccccc1C(=O)N1CCN(CC1)Cc1ccncc1

InChI:

InChI=1/C18H21N3O2/c1-23-17-5-3-2-4-16(17)18(22)21-12-10-20(11-13-21)14-15-6-8-19-9-7-15/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.853 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.03189	SlogP: 2.3146	Reactive groups: 0

Topological Properties
Globularity: 0.0718017	Sterimol/B1: 2.5394	Sterimol/B2: 2.88328	Sterimol/B3: 4.51649
Sterimol/B4: 7.41161	Sterimol/L: 16.0722

Surface and Volume Properties
Accessible surface: 568.911	Positive charged surface: 437.978	Negative charged surface: 130.932	Volume: 309.5
Hydrophobic surface: 511.208	Hydrophilic surface: 57.703

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

MMs00587132
CHEMBRIDGE-ZINC00088168