MMsINC Database Search


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MMsINC code: MMs01032867

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNC(CCc1ccccc1)C

InChI:

InChI=1/C20H22N2O2/c1-14(11-12-15-7-3-2-4-8-15)21-13-17-16-9-5-6-10-18(16)22-19(17)20(23)24/h2-10,14,21-22H,11-13H2,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6263 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.89595	SlogP: 4.24337	Reactive groups: 0

Topological Properties
Globularity: 0.114377	Sterimol/B1: 2.15291	Sterimol/B2: 3.3503	Sterimol/B3: 5.00302
Sterimol/B4: 8.73218	Sterimol/L: 16.9357

Surface and Volume Properties
Accessible surface: 597.118	Positive charged surface: 358.638	Negative charged surface: 232.539	Volume: 328
Hydrophobic surface: 460.352	Hydrophilic surface: 136.766

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.