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MMsINC code: MMs01345626

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

O=C(NC(C(=O)NCCN(C)C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H29N3O2/c1-13(16(22)19-11-12-21(5)6)20-17(23)14-7-9-15(10-8-14)18(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,19,22)(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1152 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.94826	SlogP: 1.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0314928	Sterimol/B1: 2.2788	Sterimol/B2: 2.48512	Sterimol/B3: 4.37909
Sterimol/B4: 6.76062	Sterimol/L: 20.3578

Surface and Volume Properties
Accessible surface: 642.284	Positive charged surface: 468.667	Negative charged surface: 173.617	Volume: 342.125
Hydrophobic surface: 491.828	Hydrophilic surface: 150.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01345627
ENAMINE-ZINC03276833