MMsINC Database Search


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MMsINC code: MMs01778599

Type: Neutral
Formula: C₂₅H₂₉NO

SMILES:

O(C(C)C)c1ccc(cc1)C(CCNCc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H29NO/c1-20(2)27-24-15-13-23(14-16-24)25(22-11-7-4-8-12-22)17-18-26-19-21-9-5-3-6-10-21/h3-16,20,25-26H,17-19H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4131 kcal/mol

Physical Properties
Molecular Weight: 359.513 g/mol	logS: -5.50378	SlogP: 6.052	Reactive groups: 0

Topological Properties
Globularity: 0.0992758	Sterimol/B1: 3.04486	Sterimol/B2: 4.302	Sterimol/B3: 5.99321
Sterimol/B4: 7.98727	Sterimol/L: 18.7749

Surface and Volume Properties
Accessible surface: 707.113	Positive charged surface: 449.94	Negative charged surface: 257.173	Volume: 392
Hydrophobic surface: 638.08	Hydrophilic surface: 69.033

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

MMs01778600
IBS-ZINC01837436