MMsINC Database Search


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MMsINC code: MMs01388331

Type: Neutral
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C24H26N2O3/c1-16-4-9-22-20(14-23(28)29-24(22)17(16)2)15-25-10-12-26(13-11-25)21-7-5-19(6-8-21)18(3)27/h4-9,14H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.854 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.47134	SlogP: 2.21354	Reactive groups: 0

Topological Properties
Globularity: 0.06348	Sterimol/B1: 2.41221	Sterimol/B2: 3.10852	Sterimol/B3: 4.99935
Sterimol/B4: 8.69194	Sterimol/L: 20.3567

Surface and Volume Properties
Accessible surface: 674.576	Positive charged surface: 445.636	Negative charged surface: 228.94	Volume: 396.75
Hydrophobic surface: 544.62	Hydrophilic surface: 129.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01388332
ENAMINE-ZINC03349029