MMsINC Database Search


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MMsINC code: MMs01159012

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C22H28N4O/c1-14(2)17(5)23-22(27)21-13-18(20-8-7-11-25(20)6)24-26(21)19-10-9-15(3)12-16(19)4/h7-14,17H,1-6H3,(H,23,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7382 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.2314	SlogP: 4.62814	Reactive groups: 0

Topological Properties
Globularity: 0.0898321	Sterimol/B1: 2.29435	Sterimol/B2: 3.1896	Sterimol/B3: 4.55224
Sterimol/B4: 12.5989	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 670.973	Positive charged surface: 425.216	Negative charged surface: 245.757	Volume: 379.25
Hydrophobic surface: 559.915	Hydrophilic surface: 111.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.