MMsINC Database Search


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MMsINC code: MMs00500951

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1689 kcal/mol

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

Topological Properties
Globularity: 0.0559341	Sterimol/B1: 2.9947	Sterimol/B2: 3.18426	Sterimol/B3: 3.72567
Sterimol/B4: 8.9769	Sterimol/L: 14.9106

Surface and Volume Properties
Accessible surface: 544.513	Positive charged surface: 343.607	Negative charged surface: 189.882	Volume: 297.125
Hydrophobic surface: 452.538	Hydrophilic surface: 91.975

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:

MMs00500950
CHEMBLOCK-ZINC00129528