MMsINC Database Search


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MMsINC code: MMs01891581

Type: Ionized
Formula: C₁₈H₃₁N₃+2

SMILES:

[NH+]1(CCN(CC1)C)C1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C18H29N3/c1-16-4-3-5-17(14-16)15-20-8-6-18(7-9-20)21-12-10-19(2)11-13-21/h3-5,14,18H,6-13,15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0789 kcal/mol

Physical Properties
Molecular Weight: 289.467 g/mol	logS: -2.17847	SlogP: -0.36098	Reactive groups: 0

Topological Properties
Globularity: 0.0925949	Sterimol/B1: 2.16364	Sterimol/B2: 2.46319	Sterimol/B3: 5.89161
Sterimol/B4: 6.51246	Sterimol/L: 17.1827

Surface and Volume Properties
Accessible surface: 581.129	Positive charged surface: 488.911	Negative charged surface: 92.2179	Volume: 328.25
Hydrophobic surface: 542.362	Hydrophilic surface: 38.767

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

MMs01891579
IBS-ZINC04746342