MMsINC Database Search


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MMsINC code: MMs02293140

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N1c2c(cccc2)C(C)C1c1[nH]c2c(cccc2)c1C)C

InChI:

InChI=1/C20H20N2O/c1-12-15-8-4-6-10-17(15)21-19(12)20-13(2)16-9-5-7-11-18(16)22(20)14(3)23/h4-11,13,20-21H,1-3H3/t13-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3587 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.24517	SlogP: 4.78312	Reactive groups: 0

Topological Properties
Globularity: 0.227623	Sterimol/B1: 2.46853	Sterimol/B2: 2.63646	Sterimol/B3: 6.12904
Sterimol/B4: 6.55191	Sterimol/L: 14.5917

Surface and Volume Properties
Accessible surface: 523.574	Positive charged surface: 299.625	Negative charged surface: 220.41	Volume: 308.625
Hydrophobic surface: 465.022	Hydrophilic surface: 58.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.