MMsINC Database Search


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MMsINC code: MMs03064842

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O(CC)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C)C

InChI:

InChI=1/C23H28N2O/c1-6-26-20-12-15(4)14(3)11-18(20)22-23-17(7-8-24-22)21-16(5)9-13(2)10-19(21)25-23/h9-12,22,24-25H,6-8H2,1-5H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4476 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -5.76885	SlogP: 4.10465	Reactive groups: 0

Topological Properties
Globularity: 0.147062	Sterimol/B1: 2.22034	Sterimol/B2: 2.41364	Sterimol/B3: 5.93986
Sterimol/B4: 8.97527	Sterimol/L: 15.296

Surface and Volume Properties
Accessible surface: 652.893	Positive charged surface: 463.524	Negative charged surface: 184.319	Volume: 373.625
Hydrophobic surface: 581.628	Hydrophilic surface: 71.265

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

MMs03064841
PUBCHEM-ZINC03737750