MMsINC Database Search


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MMsINC code: MMs02303778

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

OC(CN1CCCCC1)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H23NO/c22-20(14-21-10-4-1-5-11-21)16-8-9-19-17(13-16)12-15-6-2-3-7-18(15)19/h2-3,6-9,13,20,22H,1,4-5,10-12,14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1934 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.7052	SlogP: 3.87257	Reactive groups: 0

Topological Properties
Globularity: 0.0387481	Sterimol/B1: 2.9228	Sterimol/B2: 3.45951	Sterimol/B3: 4.27316
Sterimol/B4: 4.69593	Sterimol/L: 18.1493

Surface and Volume Properties
Accessible surface: 559.975	Positive charged surface: 382.435	Negative charged surface: 166.92	Volume: 308.75
Hydrophobic surface: 522.263	Hydrophilic surface: 37.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02303779
NCID-ZINC01667644