MMsINC Database Search


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MMsINC code: MMs01392604

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-22-11-13-23(14-12-22)19(24)15-21-20(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.131 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.0707	SlogP: 1.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0152384	Sterimol/B1: 2.52464	Sterimol/B2: 4.25094	Sterimol/B3: 4.2675
Sterimol/B4: 4.58639	Sterimol/L: 21.2753

Surface and Volume Properties
Accessible surface: 622.174	Positive charged surface: 410.161	Negative charged surface: 200.519	Volume: 337.25
Hydrophobic surface: 543.345	Hydrophilic surface: 78.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01392605
ENAMINE-ZINC03355860