MMsINC Database Search


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MMsINC code: MMs03026847

Type: Ionized
Formula: C₂₀H₃₀N₃O+

SMILES:

O=C(N(CCCC)CC[NH+](CC)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H29N3O/c1-4-7-14-23(16-15-22(5-2)6-3)20(24)19-13-12-17-10-8-9-11-18(17)21-19/h8-13H,4-7,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8207 kcal/mol

Physical Properties
Molecular Weight: 328.48 g/mol	logS: -3.7386	SlogP: 2.4018	Reactive groups: 0

Topological Properties
Globularity: 0.0730765	Sterimol/B1: 2.24649	Sterimol/B2: 3.41429	Sterimol/B3: 4.69764
Sterimol/B4: 9.83064	Sterimol/L: 17.1618

Surface and Volume Properties
Accessible surface: 632.996	Positive charged surface: 440.16	Negative charged surface: 186.855	Volume: 361.125
Hydrophobic surface: 521.065	Hydrophilic surface: 111.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03026846
PUBCHEM-ZINC03628949