MMsINC Database Search


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MMsINC code: MMs01778134

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

O(C)c1ccc(cc1)C(Cc1ccccc1)CCNCc1ccccc1

InChI:

InChI=1/C24H27NO/c1-26-24-14-12-22(13-15-24)23(18-20-8-4-2-5-9-20)16-17-25-19-21-10-6-3-7-11-21/h2-15,23,25H,16-19H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.75 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -5.22428	SlogP: 5.46777	Reactive groups: 0

Topological Properties
Globularity: 0.0623111	Sterimol/B1: 2.46579	Sterimol/B2: 3.48703	Sterimol/B3: 4.29405
Sterimol/B4: 10.5951	Sterimol/L: 18.5171

Surface and Volume Properties
Accessible surface: 663.353	Positive charged surface: 448.742	Negative charged surface: 214.611	Volume: 372.875
Hydrophobic surface: 631.592	Hydrophilic surface: 31.761

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01778135
IBS-ZINC01831926