MMsINC Database Search


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MMsINC code: MMs02210712

Type: Ionized
Formula: C₁₈H₂₀N₃O₂-

SMILES:

O=C([O-])c1ccc(N\N=C\c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C18H21N3O2/c1-3-21(4-2)17-11-5-14(6-12-17)13-19-20-16-9-7-15(8-10-16)18(22)23/h5-13,20H,3-4H2,1-2H3,(H,22,23)/p-1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6406 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.81859	SlogP: 2.3423	Reactive groups: 0

Topological Properties
Globularity: 0.0175222	Sterimol/B1: 2.21838	Sterimol/B2: 2.51278	Sterimol/B3: 4.17262
Sterimol/B4: 7.11678	Sterimol/L: 19.3317

Surface and Volume Properties
Accessible surface: 597.771	Positive charged surface: 356.916	Negative charged surface: 240.854	Volume: 317.125
Hydrophobic surface: 413.515	Hydrophilic surface: 184.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02210711
NANOSIN-ZINC04738508