MMsINC Database Search


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MMsINC code: MMs01002135

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)C(N(CCC#N)C)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O/c1-15-9-11-16(12-10-15)18(22(2)14-6-13-20)19(23)21-17-7-4-3-5-8-17/h9-12,17-18H,3-8,14H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2493 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.63325	SlogP: 3.426	Reactive groups: 0

Topological Properties
Globularity: 0.0994619	Sterimol/B1: 2.31152	Sterimol/B2: 3.51024	Sterimol/B3: 3.83453
Sterimol/B4: 9.44105	Sterimol/L: 16.0635

Surface and Volume Properties
Accessible surface: 600.327	Positive charged surface: 439.249	Negative charged surface: 161.078	Volume: 331.75
Hydrophobic surface: 500.36	Hydrophilic surface: 99.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.