MMsINC Database Search


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MMsINC code: MMs00530109

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C1CC1

InChI:

InChI=1/C18H20N2O/c21-14(11-19-13-9-10-13)12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,19,21H,9-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1687 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.50786	SlogP: 2.1476	Reactive groups: 0

Topological Properties
Globularity: 0.055873	Sterimol/B1: 2.89192	Sterimol/B2: 3.08139	Sterimol/B3: 3.82803
Sterimol/B4: 9.07927	Sterimol/L: 14.9146

Surface and Volume Properties
Accessible surface: 544.268	Positive charged surface: 342.712	Negative charged surface: 191.489	Volume: 297.5
Hydrophobic surface: 454.556	Hydrophilic surface: 89.712

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

search links for this molecule:

Parent related molecule:

MMs00530108
CHEMBLOCK-ZINC02190480