MMsINC Database Search


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MMsINC code: MMs01332063

Type: Neutral
Formula: C₂₂H₃₁N₃O₃+2

SMILES:

O1c2c(CC1(C)C)cccc2OCC(O)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C22H29N3O3/c1-22(2)14-17-6-5-7-19(21(17)28-22)27-16-18(26)15-24-10-12-25(13-11-24)20-8-3-4-9-23-20/h3-9,18,26H,10-16H2,1-2H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.23 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -2.89421	SlogP: 0.35897	Reactive groups: 0

Topological Properties
Globularity: 0.0475516	Sterimol/B1: 2.23271	Sterimol/B2: 2.89597	Sterimol/B3: 5.0359
Sterimol/B4: 7.63751	Sterimol/L: 20.7498

Surface and Volume Properties
Accessible surface: 705.767	Positive charged surface: 545.928	Negative charged surface: 159.839	Volume: 392.875
Hydrophobic surface: 559.631	Hydrophilic surface: 146.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs01332065
ENAMINE-ZINC03253422