MMsINC Database Search


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MMsINC code: MMs00063720

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(C)c(cc1)C)C1CCCCC1

InChI:

InChI=1/C19H26N2O2/c1-13-8-9-16(10-14(13)2)20-19(23)15-11-18(22)21(12-15)17-6-4-3-5-7-17/h8-10,15,17H,3-7,11-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9972 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.85977	SlogP: 3.42314	Reactive groups: 0

Topological Properties
Globularity: 0.0387043	Sterimol/B1: 2.47518	Sterimol/B2: 3.4117	Sterimol/B3: 3.84018
Sterimol/B4: 7.11917	Sterimol/L: 17.2888

Surface and Volume Properties
Accessible surface: 591.065	Positive charged surface: 410.811	Negative charged surface: 180.254	Volume: 323.875
Hydrophobic surface: 533.985	Hydrophilic surface: 57.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.