MMsINC Database Search


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MMsINC code: MMs00498123

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7953 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.91151	SlogP: 4.06563	Reactive groups: 0

Topological Properties
Globularity: 0.0497175	Sterimol/B1: 3.10103	Sterimol/B2: 4.64412	Sterimol/B3: 4.80571
Sterimol/B4: 6.46032	Sterimol/L: 17.9992

Surface and Volume Properties
Accessible surface: 605.983	Positive charged surface: 366.901	Negative charged surface: 234.579	Volume: 320.875
Hydrophobic surface: 534.382	Hydrophilic surface: 71.601

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