MMsINC Database Search


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MMsINC code: MMs01018475

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C19H26N2O2/c1-13-5-3-6-17(14(13)2)20-19(23)15-8-10-16(11-9-15)21-12-4-7-18(21)22/h8-11,13-14,17H,3-7,12H2,1-2H3,(H,20,23)/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3844 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.04777	SlogP: 3.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0746221	Sterimol/B1: 2.26256	Sterimol/B2: 4.26636	Sterimol/B3: 4.57587
Sterimol/B4: 6.75035	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 575.364	Positive charged surface: 389.519	Negative charged surface: 185.844	Volume: 323.625
Hydrophobic surface: 472.263	Hydrophilic surface: 103.101

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

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.