MMsINC Database Search


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MMsINC code: MMs03245997

Type: Ionized
Formula: C₂₄H₃₄N₂O₂+2

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1cc(ccc1)C[NH+](C)C

InChI:

InChI=1/C24H32N2O2/c1-24(2,3)25-16-22(27)18-28-23-12-7-6-11-21(23)14-13-19-9-8-10-20(15-19)17-26(4)5/h6-12,15,22,25,27H,16-18H2,1-5H3/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8567 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -4.47366	SlogP: 1.09891	Reactive groups: 0

Topological Properties
Globularity: 0.0993421	Sterimol/B1: 4.04885	Sterimol/B2: 4.14047	Sterimol/B3: 5.02487
Sterimol/B4: 10.6025	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 762.225	Positive charged surface: 556.235	Negative charged surface: 205.99	Volume: 420.875
Hydrophobic surface: 619.272	Hydrophilic surface: 142.953

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

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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Parent related molecule:

MMs03245996
PUBCHEM-ZINC05353004