MMsINC Database Search


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MMsINC code: MMs00143771

Type: Neutral
Formula: C₂₃H₂₉N₅+2

SMILES:

[nH+]1c2n(c3c1cccc3)C(N1CC[NH+](CC1)CC(C)=C)=C(CC)C(C)=C2C#N

InChI:

InChI=1/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9067 kcal/mol

Physical Properties
Molecular Weight: 375.52 g/mol	logS: -4.44451	SlogP: 2.12128	Reactive groups: 0

Topological Properties
Globularity: 0.0973045	Sterimol/B1: 2.28543	Sterimol/B2: 2.84899	Sterimol/B3: 5.00908
Sterimol/B4: 10.6869	Sterimol/L: 16.42

Surface and Volume Properties
Accessible surface: 643.68	Positive charged surface: 428.865	Negative charged surface: 214.815	Volume: 395.125
Hydrophobic surface: 460.284	Hydrophilic surface: 183.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00143772
ASINEX-ZINC00633142