MMsINC Database Search


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MMsINC code: MMs00852739

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC1CCC(CC1)C)Cc1ccccc1

InChI:

InChI=1/C19H27N3O2/c1-15-7-9-17(10-8-15)20-18(23)14-22-12-11-21(19(22)24)13-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,20,23)/t15-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3776 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.46802	SlogP: 2.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0629642	Sterimol/B1: 2.23824	Sterimol/B2: 4.49267	Sterimol/B3: 4.54358
Sterimol/B4: 5.52784	Sterimol/L: 18.1968

Surface and Volume Properties
Accessible surface: 612.301	Positive charged surface: 450.071	Negative charged surface: 162.23	Volume: 339.875
Hydrophobic surface: 523.088	Hydrophilic surface: 89.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.