MMsINC Database Search


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MMsINC code: MMs01714075

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

OC(CN1CCN(CC1)C(=O)c1ccccc1)CN(CC)CC

InChI:

InChI=1/C18H29N3O2/c1-3-19(4-2)14-17(22)15-20-10-12-21(13-11-20)18(23)16-8-6-5-7-9-16/h5-9,17,22H,3-4,10-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.389 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -1.82152	SlogP: 1.1471	Reactive groups: 0

Topological Properties
Globularity: 0.0615159	Sterimol/B1: 2.5716	Sterimol/B2: 4.17746	Sterimol/B3: 4.44679
Sterimol/B4: 5.92852	Sterimol/L: 17.4965

Surface and Volume Properties
Accessible surface: 603.456	Positive charged surface: 437.53	Negative charged surface: 165.926	Volume: 332.375
Hydrophobic surface: 485.978	Hydrophilic surface: 117.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01714076
ENAMINE-ZINC06938121