MMsINC Database Search


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MMsINC code: MMs03406186

Type: Neutral
Formula: C₂₆H₃₀N₃O+

SMILES:

O(CCn1c2c([n+](Cc3ccc(cc3)C(C)(C)C)c1N)cccc2)c1ccccc1

InChI:

InChI=1/C26H29N3O/c1-26(2,3)21-15-13-20(14-16-21)19-29-24-12-8-7-11-23(24)28(25(29)27)17-18-30-22-9-5-4-6-10-22/h4-16,27H,17-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3492 kcal/mol

Physical Properties
Molecular Weight: 400.546 g/mol	logS: -7.52303	SlogP: 5.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0641229	Sterimol/B1: 2.38731	Sterimol/B2: 3.73887	Sterimol/B3: 4.39737
Sterimol/B4: 8.53431	Sterimol/L: 20.4979

Surface and Volume Properties
Accessible surface: 720.567	Positive charged surface: 456.843	Negative charged surface: 263.725	Volume: 420.5
Hydrophobic surface: 593.869	Hydrophilic surface: 126.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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: no related molecules available.