MMsINC Database Search


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MMsINC code: MMs02682535

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC1CCCCCCC1)Cc1ccccc1

InChI:

InChI=1/C20H29N3O2/c24-19(21-18-11-7-2-1-3-8-12-18)16-23-14-13-22(20(23)25)15-17-9-5-4-6-10-17/h4-6,9-10,18H,1-3,7-8,11-16H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.749 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -3.98324	SlogP: 3.4197	Reactive groups: 0

Topological Properties
Globularity: 0.0708629	Sterimol/B1: 3.10705	Sterimol/B2: 3.52332	Sterimol/B3: 4.78787
Sterimol/B4: 5.12468	Sterimol/L: 18.5728

Surface and Volume Properties
Accessible surface: 630.527	Positive charged surface: 458.104	Negative charged surface: 172.423	Volume: 352
Hydrophobic surface: 557.976	Hydrophilic surface: 72.551

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.