MMsINC Database Search


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MMsINC code: MMs02458035

Type: Neutral
Formula: C₂₃H₃₀N₃+

SMILES:

[NH+](CCC1(Cc2c(N(c3c1cccc3)CC)cccc2)C#N)(CC)CC

InChI:

InChI=1/C23H29N3/c1-4-25(5-2)16-15-23(18-24)17-19-11-7-9-13-21(19)26(6-3)22-14-10-8-12-20(22)23/h7-14H,4-6,15-17H2,1-3H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3353 kcal/mol

Physical Properties
Molecular Weight: 348.514 g/mol	logS: -4.53844	SlogP: 3.47685	Reactive groups: 0

Topological Properties
Globularity: 0.219271	Sterimol/B1: 2.48656	Sterimol/B2: 4.58912	Sterimol/B3: 6.68664
Sterimol/B4: 8.06767	Sterimol/L: 15.19

Surface and Volume Properties
Accessible surface: 616.103	Positive charged surface: 399.753	Negative charged surface: 216.35	Volume: 388.75
Hydrophobic surface: 489.21	Hydrophilic surface: 126.893

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

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

MMs02458036
NCID-ZINC05389806