MMsINC Database Search


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MMsINC code: MMs03834805

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C(=O)NCC)c1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C22H21N5O2/c1-4-24-21(28)16-12-17-20(25-19-14(3)6-5-11-26(19)22(17)29)27(18(16)23)15-9-7-13(2)8-10-15/h5-12,23H,4H2,1-3H3,(H,24,28)/b23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.236 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.59829	SlogP: 2.78069	Reactive groups: 0

Topological Properties
Globularity: 0.0389899	Sterimol/B1: 2.54306	Sterimol/B2: 4.32758	Sterimol/B3: 7.11007
Sterimol/B4: 7.37704	Sterimol/L: 16.0653

Surface and Volume Properties
Accessible surface: 642.039	Positive charged surface: 389.527	Negative charged surface: 252.512	Volume: 368.125
Hydrophobic surface: 492.695	Hydrophilic surface: 149.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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.