MMsINC Database Search


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MMsINC code: MMs00074735

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCN1CCCC1

InChI:

InChI=1/C20H22N2O2/c23-20(21-11-14-22-12-5-6-13-22)19-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)19/h1-4,7-10,19H,5-6,11-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3626 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.23416	SlogP: 3.1362	Reactive groups: 0

Topological Properties
Globularity: 0.0523628	Sterimol/B1: 2.4667	Sterimol/B2: 2.87196	Sterimol/B3: 3.72212
Sterimol/B4: 9.55518	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 593.005	Positive charged surface: 402.16	Negative charged surface: 190.844	Volume: 323.375
Hydrophobic surface: 561.182	Hydrophilic surface: 31.823

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

MMs00074736
ASINEX-ZINC00099861