MMsINC Database Search


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MMsINC code: MMs02028635

Type: Neutral
Formula: C₂₀H₂₄N₆O₂

SMILES:

O(CC)C(=O)N1CCC(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)CC1

InChI:

InChI=1/C20H24N6O2/c1-3-28-20(27)25-9-7-15(8-10-25)24-18-17-12-23-26(19(17)22-13-21-18)16-6-4-5-14(2)11-16/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3881 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -4.65746	SlogP: 3.15672	Reactive groups: 0

Topological Properties
Globularity: 0.052575	Sterimol/B1: 2.28642	Sterimol/B2: 3.5874	Sterimol/B3: 5.17339
Sterimol/B4: 6.69239	Sterimol/L: 21.4996

Surface and Volume Properties
Accessible surface: 685.423	Positive charged surface: 500.754	Negative charged surface: 178.162	Volume: 366.375
Hydrophobic surface: 555.753	Hydrophilic surface: 129.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.