MMsINC Database Search


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MMsINC code: MMs00265238

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

OC(CN1CCN(CC1)C=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C20H23N3O2/c24-15-22-11-9-21(10-12-22)13-16(25)14-23-19-7-3-1-5-17(19)18-6-2-4-8-20(18)23/h1-8,15-16,25H,9-14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2562 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.22252	SlogP: 2.1958	Reactive groups: 0

Topological Properties
Globularity: 0.074223	Sterimol/B1: 2.64545	Sterimol/B2: 3.48973	Sterimol/B3: 3.88988
Sterimol/B4: 9.14756	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 595.829	Positive charged surface: 397.967	Negative charged surface: 186.237	Volume: 338.125
Hydrophobic surface: 506.316	Hydrophilic surface: 89.513

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

MMs00265239
ASINEX-ZINC02206077