MMsINC Database Search


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MMsINC code: MMs02293216

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)C(C[NH+](C)C)C

InChI:

InChI=1/C21H24N2O2/c1-16(14-22(2)3)25-21(24)20-13-18-11-7-8-12-19(18)23(20)15-17-9-5-4-6-10-17/h4-13,16H,14-15H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8214 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.07205	SlogP: 2.6458	Reactive groups: 0

Topological Properties
Globularity: 0.108313	Sterimol/B1: 2.52095	Sterimol/B2: 3.59209	Sterimol/B3: 4.91539
Sterimol/B4: 9.55213	Sterimol/L: 14.5415

Surface and Volume Properties
Accessible surface: 622.113	Positive charged surface: 422.239	Negative charged surface: 194.417	Volume: 355.125
Hydrophobic surface: 532.386	Hydrophilic surface: 89.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02293215
NCID-ZINC01654528