MMsINC Database Search


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MMsINC code: MMs00381596

Type: Neutral
Formula: C₂₁H₃₆N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(C(C)C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C21H34N6/c1-6-21(4,5)27-20(22-23-24-27)19(17(2)3)26-14-12-25(13-15-26)16-18-10-8-7-9-11-18/h7-11,17,19H,6,12-16H2,1-5H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.384 kcal/mol

Physical Properties
Molecular Weight: 372.561 g/mol	logS: -2.61274	SlogP: 1.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0972639	Sterimol/B1: 2.35789	Sterimol/B2: 3.18187	Sterimol/B3: 5.1977
Sterimol/B4: 8.59652	Sterimol/L: 18.1542

Surface and Volume Properties
Accessible surface: 656.184	Positive charged surface: 445.072	Negative charged surface: 178.376	Volume: 406.5
Hydrophobic surface: 534.152	Hydrophilic surface: 122.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00381597
ASINEX-ZINC04850322