MMsINC Database Search


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MMsINC code: MMs01103525

Type: Neutral
Formula: C₂₃H₃₁N₃O

SMILES:

O(C)c1ccc(cc1)CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C23H31N3O/c1-27-23-9-7-20(8-10-23)19-24-13-11-22(12-14-24)26-17-15-25(16-18-26)21-5-3-2-4-6-21/h2-10,22H,11-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.866 kcal/mol

Physical Properties
Molecular Weight: 365.521 g/mol	logS: -3.62757	SlogP: 3.7482	Reactive groups: 0

Topological Properties
Globularity: 0.065374	Sterimol/B1: 2.29392	Sterimol/B2: 3.85593	Sterimol/B3: 4.05925
Sterimol/B4: 8.44025	Sterimol/L: 19.7028

Surface and Volume Properties
Accessible surface: 665.764	Positive charged surface: 503.614	Negative charged surface: 162.15	Volume: 383.75
Hydrophobic surface: 634.348	Hydrophilic surface: 31.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01103526
CHEMSTAR-ZINC04109100