MMsINC Database Search


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MMsINC code: MMs02241743

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

Oc1ccc(cc1CNCc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H23NO/c1-18(2,3)16-9-10-17(20)15(11-16)13-19-12-14-7-5-4-6-8-14/h4-11,19-20H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4642 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.55091	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0935719	Sterimol/B1: 2.50066	Sterimol/B2: 4.20833	Sterimol/B3: 4.73284
Sterimol/B4: 5.39126	Sterimol/L: 15.7033

Surface and Volume Properties
Accessible surface: 555.898	Positive charged surface: 365.435	Negative charged surface: 190.463	Volume: 293.875
Hydrophobic surface: 437.5	Hydrophilic surface: 118.398

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

MMs02241744
NCID-ZINC01585354