MMsINC Database Search


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MMsINC code: MMs01007055

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C20H24N6O/c1-27-16-7-3-2-6-15(16)24-10-12-25(13-11-24)19-18-20(22-14-21-19)26-9-5-4-8-17(26)23-18/h2-3,6-7,14H,4-5,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.669 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -3.94482	SlogP: 2.76417	Reactive groups: 0

Topological Properties
Globularity: 0.0751385	Sterimol/B1: 2.28991	Sterimol/B2: 5.0647	Sterimol/B3: 5.12093
Sterimol/B4: 6.45348	Sterimol/L: 18.0504

Surface and Volume Properties
Accessible surface: 638.165	Positive charged surface: 529.297	Negative charged surface: 108.869	Volume: 352.125
Hydrophobic surface: 541.351	Hydrophilic surface: 96.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.