MMsINC Database Search


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MMsINC code: MMs03424789

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

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

InChI:

InChI=1/C21H27N5O2/c1-4-6-8-15-9-11-16(12-10-15)25-13-7-14-26-17-18(22-20(25)26)23(3)21(28)24(5-2)19(17)27/h9-12H,4-8,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2623 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.71435	SlogP: 3.48487	Reactive groups: 0

Topological Properties
Globularity: 0.0400151	Sterimol/B1: 2.81112	Sterimol/B2: 3.38064	Sterimol/B3: 3.91487
Sterimol/B4: 9.00776	Sterimol/L: 19.2241

Surface and Volume Properties
Accessible surface: 675.851	Positive charged surface: 518.354	Negative charged surface: 157.497	Volume: 379
Hydrophobic surface: 540.452	Hydrophilic surface: 135.399

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.