MMsINC Database Search


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MMsINC code: MMs01030444

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)C

InChI:

InChI=1/C20H22N2O2/c1-14(15-8-4-3-5-9-15)12-21-13-17-16-10-6-7-11-18(16)22(2)19(17)20(23)24/h3-11,14,21H,12-13H2,1-2H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5788 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.46275	SlogP: 4.3954	Reactive groups: 0

Topological Properties
Globularity: 0.0537692	Sterimol/B1: 2.35806	Sterimol/B2: 4.36869	Sterimol/B3: 4.79995
Sterimol/B4: 7.26113	Sterimol/L: 16.788

Surface and Volume Properties
Accessible surface: 595.449	Positive charged surface: 380.91	Negative charged surface: 210.17	Volume: 329.625
Hydrophobic surface: 481.744	Hydrophilic surface: 113.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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.