MMsINC Database Search


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MMsINC code: MMs01802771

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6934 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.07204	SlogP: 4.06563	Reactive groups: 0

Topological Properties
Globularity: 0.0902302	Sterimol/B1: 2.18002	Sterimol/B2: 3.69616	Sterimol/B3: 4.93922
Sterimol/B4: 7.95806	Sterimol/L: 17.3188

Surface and Volume Properties
Accessible surface: 611.3	Positive charged surface: 378.581	Negative charged surface: 228.221	Volume: 321.75
Hydrophobic surface: 519.222	Hydrophilic surface: 92.078

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.