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MMsINC code: MMs01194604

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CC1)Cc1nccn1Cc1ccccc1C

InChI:

InChI=1/C22H30N4O2/c1-18-4-2-3-5-20(18)16-25-9-8-23-21(25)17-26(22(27)19-6-7-19)11-10-24-12-14-28-15-13-24/h2-5,8-9,19H,6-7,10-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8919 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -2.47073	SlogP: 1.42632	Reactive groups: 0

Topological Properties
Globularity: 0.145512	Sterimol/B1: 2.24876	Sterimol/B2: 4.40169	Sterimol/B3: 6.0023
Sterimol/B4: 6.1811	Sterimol/L: 15.4058

Surface and Volume Properties
Accessible surface: 632.379	Positive charged surface: 502.234	Negative charged surface: 130.145	Volume: 395.75
Hydrophobic surface: 542.568	Hydrophilic surface: 89.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01194603
COMGENEX-ZINC06723860