MMsINC Database Search


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MMsINC code: MMs02335978

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NNC1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23N3O/c23-19(17-9-5-2-6-10-17)21-20-18-11-13-22(14-12-18)15-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.851 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.44647	SlogP: 2.852	Reactive groups: 0

Topological Properties
Globularity: 0.0629467	Sterimol/B1: 2.55119	Sterimol/B2: 2.97986	Sterimol/B3: 4.67242
Sterimol/B4: 6.74378	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 598.641	Positive charged surface: 378.678	Negative charged surface: 219.964	Volume: 319.375
Hydrophobic surface: 533.371	Hydrophilic surface: 65.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02335979
NCID-ZINC01707939