MMsINC Database Search


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MMsINC code: MMs03432354

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C1N(CC(C)C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C21H27N5O2/c1-5-15-7-9-16(10-8-15)24-11-6-12-25-17-18(22-20(24)25)23(4)21(28)26(19(17)27)13-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7713 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.08745	SlogP: 3.34077	Reactive groups: 0

Topological Properties
Globularity: 0.0483457	Sterimol/B1: 2.58635	Sterimol/B2: 3.55535	Sterimol/B3: 3.73406
Sterimol/B4: 8.89268	Sterimol/L: 18.2763

Surface and Volume Properties
Accessible surface: 658.361	Positive charged surface: 497.889	Negative charged surface: 160.472	Volume: 379.5
Hydrophobic surface: 516.615	Hydrophilic surface: 141.746

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.