MMsINC Database Search


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MMsINC code: MMs02285758

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O(C)c1cc2CC3N(CCc4c3[nH]c3c4cccc3)Cc2cc1

InChI:

InChI=1/C20H20N2O/c1-23-15-7-6-13-12-22-9-8-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14(13)10-15/h2-7,10,19,21H,8-9,11-12H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8259 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.88517	SlogP: 4.19384	Reactive groups: 0

Topological Properties
Globularity: 0.0261848	Sterimol/B1: 2.63962	Sterimol/B2: 3.30568	Sterimol/B3: 3.55219
Sterimol/B4: 6.42204	Sterimol/L: 17.5002

Surface and Volume Properties
Accessible surface: 547.435	Positive charged surface: 383.904	Negative charged surface: 157.518	Volume: 305.125
Hydrophobic surface: 510.07	Hydrophilic surface: 37.365

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

MMs02285759
NCID-ZINC01644724