MMsINC Database Search


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MMsINC code: MMs03021603

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)C=1N(N(C(=O)C=1CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.449 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.43735	SlogP: 4.503	Reactive groups: 0

Topological Properties
Globularity: 0.117386	Sterimol/B1: 2.65895	Sterimol/B2: 4.87576	Sterimol/B3: 5.81482
Sterimol/B4: 5.88602	Sterimol/L: 14.9357

Surface and Volume Properties
Accessible surface: 581.621	Positive charged surface: 389.91	Negative charged surface: 191.711	Volume: 325.25
Hydrophobic surface: 524.044	Hydrophilic surface: 57.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.