MMsINC Database Search


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MMsINC code: MMs02617782

Type: Neutral
Formula: C₂₁H₂₆N₄O+2

SMILES:

Oc1ccc(cc1)-c1[nH]c2[n+](c1)c1c(n2CC[NH+](CC)CC)cccc1

InChI:

InChI=1/C21H24N4O/c1-3-23(4-2)13-14-24-19-7-5-6-8-20(19)25-15-18(22-21(24)25)16-9-11-17(26)12-10-16/h5-12,15,26H,3-4,13-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4944 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.92224	SlogP: 2.2718	Reactive groups: 0

Topological Properties
Globularity: 0.06989	Sterimol/B1: 2.30877	Sterimol/B2: 3.5537	Sterimol/B3: 5.14938
Sterimol/B4: 9.80463	Sterimol/L: 16.7654

Surface and Volume Properties
Accessible surface: 642.117	Positive charged surface: 445.276	Negative charged surface: 196.84	Volume: 362.75
Hydrophobic surface: 480.64	Hydrophilic surface: 161.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.