MMsINC Database Search


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MMsINC code: MMs03333108

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(N(CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C18H26N4O/c1-3-22(4-2)18-15-7-5-6-8-16(15)19-17(20-18)9-10-21-11-13-23-14-12-21/h5-8H,3-4,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7947 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.05934	SlogP: 0.93357	Reactive groups: 0

Topological Properties
Globularity: 0.0767818	Sterimol/B1: 3.23933	Sterimol/B2: 3.35211	Sterimol/B3: 3.91112
Sterimol/B4: 8.00293	Sterimol/L: 16.0543

Surface and Volume Properties
Accessible surface: 592.358	Positive charged surface: 461.856	Negative charged surface: 127.636	Volume: 333
Hydrophobic surface: 479.532	Hydrophilic surface: 112.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03333107
PUBCHEM-ZINC05643965