MMsINC Database Search


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MMsINC code: MMs02402130

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C(N)C1CCC[NH+](C1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c16-15(19)11-4-3-7-18(9-11)10-12-8-17-14-6-2-1-5-13(12)14/h1-2,5-6,8,11,17H,3-4,7,9-10H2,(H2,16,19)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7132 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -2.10926	SlogP: 0.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0979466	Sterimol/B1: 2.45466	Sterimol/B2: 3.01548	Sterimol/B3: 4.40765
Sterimol/B4: 6.10591	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 491.317	Positive charged surface: 343.762	Negative charged surface: 144.717	Volume: 263.625
Hydrophobic surface: 330.075	Hydrophilic surface: 161.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02402129
NCID-ZINC04769362