MMsINC Database Search


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MMsINC code: MMs00341232

Type: Ionized
Formula: C₂₁H₂₇N₄O+

SMILES:

O=C1CC(Cc2nc(ncc12)N1CC[NH+](CC1)Cc1ccccc1)(C)C

InChI:

InChI=1/C21H26N4O/c1-21(2)12-18-17(19(26)13-21)14-22-20(23-18)25-10-8-24(9-11-25)15-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4444 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -4.36296	SlogP: 1.80317	Reactive groups: 0

Topological Properties
Globularity: 0.0487852	Sterimol/B1: 2.57085	Sterimol/B2: 3.03835	Sterimol/B3: 4.03124
Sterimol/B4: 7.28163	Sterimol/L: 17.8759

Surface and Volume Properties
Accessible surface: 637.119	Positive charged surface: 475.412	Negative charged surface: 161.707	Volume: 361.5
Hydrophobic surface: 511.142	Hydrophilic surface: 125.977

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:

MMs00341231
ASINEX-ZINC04487617