MMsINC Database Search


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MMsINC code: MMs03592838

Type: Neutral
Formula: C₂₄H₃₃N₅O+2

SMILES:

O1CC[NH+](CC1)CCCN1CN(C[n+]2c3c([nH]c12)cccc3)CCc1ccccc1

InChI:

InChI=1/C24H31N5O/c1-2-7-21(8-3-1)11-14-27-19-28(13-6-12-26-15-17-30-18-16-26)24-25-22-9-4-5-10-23(22)29(24)20-27/h1-5,7-10H,6,11-20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4127 kcal/mol

Physical Properties
Molecular Weight: 407.562 g/mol	logS: -3.8572	SlogP: 1.30667	Reactive groups: 0

Topological Properties
Globularity: 0.0628775	Sterimol/B1: 2.50789	Sterimol/B2: 3.78718	Sterimol/B3: 4.06021
Sterimol/B4: 13.6337	Sterimol/L: 18.0066

Surface and Volume Properties
Accessible surface: 751.806	Positive charged surface: 566.895	Negative charged surface: 184.912	Volume: 423
Hydrophobic surface: 663.659	Hydrophilic surface: 88.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.