MMsINC Database Search


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MMsINC code: MMs02352955

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc2CC3N(C(Cc4cc(O)ccc34)c2cc1)C

InChI:

InChI=1/C17H17NO2/c1-18-16-9-11-7-13(20)3-5-15(11)17(18)8-10-6-12(19)2-4-14(10)16/h2-7,16-17,19-20H,8-9H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7468 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -2.66807	SlogP: 3.11514	Reactive groups: 0

Topological Properties
Globularity: 0.385362	Sterimol/B1: 2.35973	Sterimol/B2: 3.83506	Sterimol/B3: 4.23837
Sterimol/B4: 7.70903	Sterimol/L: 12.1572

Surface and Volume Properties
Accessible surface: 469.101	Positive charged surface: 324.357	Negative charged surface: 144.744	Volume: 259.25
Hydrophobic surface: 359.221	Hydrophilic surface: 109.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02352956
NCID-ZINC01729823