MMsINC Database Search


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MMsINC code: MMs03120211

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCCc1ncccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N5O/c1-17-8-10-19(11-9-17)28-22(16-20(26-28)21-7-5-15-27(21)2)23(29)25-14-12-18-6-3-4-13-24-18/h3-11,13,15-16H,12,14H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7635 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -3.73712	SlogP: 3.91289	Reactive groups: 0

Topological Properties
Globularity: 0.0347794	Sterimol/B1: 1.969	Sterimol/B2: 3.059	Sterimol/B3: 3.08754
Sterimol/B4: 13.6189	Sterimol/L: 18.2568

Surface and Volume Properties
Accessible surface: 707.61	Positive charged surface: 444.563	Negative charged surface: 263.047	Volume: 384.875
Hydrophobic surface: 629.854	Hydrophilic surface: 77.756

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.