MMsINC Database Search


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MMsINC code: MMs02635369

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

Oc1c2ncccc2ccc1C[NH+]1CCN(CC1)C

InChI:

InChI=1/C15H19N3O/c1-17-7-9-18(10-8-17)11-13-5-4-12-3-2-6-16-14(12)15(13)19/h2-6,19H,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6406 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -1.50526	SlogP: 0.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0952509	Sterimol/B1: 2.52862	Sterimol/B2: 2.79656	Sterimol/B3: 4.60881
Sterimol/B4: 5.45431	Sterimol/L: 15.5504

Surface and Volume Properties
Accessible surface: 493.017	Positive charged surface: 396.178	Negative charged surface: 91.9433	Volume: 264.875
Hydrophobic surface: 426.206	Hydrophilic surface: 66.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02635368
PUBCHEM-ZINC00140989