MMsINC Database Search


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MMsINC code: MMs01859789

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(C)c1c2c3ncnc(N4CCN(CC4)c4cccc(C)c4C)c3[nH]c2ccc1

InChI:

InChI=1/C23H25N5O/c1-15-6-4-8-18(16(15)2)27-10-12-28(13-11-27)23-22-21(24-14-25-23)20-17(26-22)7-5-9-19(20)29-3/h4-9,14,26H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.684 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.18715	SlogP: 4.06314	Reactive groups: 0

Topological Properties
Globularity: 0.0514717	Sterimol/B1: 2.69971	Sterimol/B2: 4.90722	Sterimol/B3: 5.31994
Sterimol/B4: 5.72264	Sterimol/L: 19.6295

Surface and Volume Properties
Accessible surface: 666.535	Positive charged surface: 478.927	Negative charged surface: 181.911	Volume: 381.625
Hydrophobic surface: 564.979	Hydrophilic surface: 101.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.