MMsINC Database Search


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MMsINC code: MMs01780862

Type: Tautomer
Formula: C₂₁H₂₅N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)C)CC#CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H23N3/c1-22-14-16-23(17-15-22)12-6-7-13-24-20-10-4-2-8-18(20)19-9-3-5-11-21(19)24/h2-5,8-11H,12-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.634 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.23955	SlogP: 0.477508	Reactive groups: 0

Topological Properties
Globularity: 0.315817	Sterimol/B1: 2.96307	Sterimol/B2: 4.57474	Sterimol/B3: 6.80688
Sterimol/B4: 6.85725	Sterimol/L: 12.7268

Surface and Volume Properties
Accessible surface: 602.88	Positive charged surface: 433.331	Negative charged surface: 162.517	Volume: 346.375
Hydrophobic surface: 498.667	Hydrophilic surface: 104.213

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

MMs01780861
IBS-ZINC02027024