MMsINC Database Search


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MMsINC code: MMs03423788

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

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

InChI:

InChI=1/C21H27N5O2/c1-4-5-6-12-26-19(27)17-18(23(3)21(26)28)22-20-24(13-7-14-25(17)20)16-10-8-15(2)9-11-16/h8-11H,4-7,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8325 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.4009	SlogP: 3.62102	Reactive groups: 0

Topological Properties
Globularity: 0.0439324	Sterimol/B1: 3.02003	Sterimol/B2: 4.1587	Sterimol/B3: 5.47759
Sterimol/B4: 5.81166	Sterimol/L: 20.547

Surface and Volume Properties
Accessible surface: 681.322	Positive charged surface: 516.842	Negative charged surface: 164.48	Volume: 379.5
Hydrophobic surface: 567.331	Hydrophilic surface: 113.991

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.