MMsINC Database Search


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MMsINC code: MMs01174053

Type: Neutral
Formula: C₂₃H₃₂N₅O₃+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1

InChI:

InChI=1/C23H31N5O3/c1-5-26-8-10-27(11-9-26)22-20-15-28(7-6-21(20)24-16(2)25-22)23(29)17-12-18(30-3)14-19(13-17)31-4/h12-14H,5-11,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.776 kcal/mol

Physical Properties
Molecular Weight: 426.541 g/mol	logS: -3.11384	SlogP: 0.99189	Reactive groups: 0

Topological Properties
Globularity: 0.068141	Sterimol/B1: 2.51663	Sterimol/B2: 2.96811	Sterimol/B3: 5.12273
Sterimol/B4: 10.6138	Sterimol/L: 18.32

Surface and Volume Properties
Accessible surface: 744.035	Positive charged surface: 601.724	Negative charged surface: 142.311	Volume: 428.125
Hydrophobic surface: 609.651	Hydrophilic surface: 134.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01174054
COMGENEX-ZINC05095879