MMsINC Database Search


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MMsINC code: MMs03424891

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

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

InChI:

InChI=1/C21H27N5O2/c1-4-6-12-26-19(27)17-18(23(3)21(26)28)22-20-24(13-7-14-25(17)20)16-10-8-15(5-2)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)=18.8543 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.4009	SlogP: 3.48487	Reactive groups: 0

Topological Properties
Globularity: 0.0470242	Sterimol/B1: 2.33155	Sterimol/B2: 4.85698	Sterimol/B3: 4.89362
Sterimol/B4: 6.60456	Sterimol/L: 19.7132

Surface and Volume Properties
Accessible surface: 677.569	Positive charged surface: 519.731	Negative charged surface: 157.838	Volume: 378.375
Hydrophobic surface: 540.468	Hydrophilic surface: 137.101

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.