MMsINC Database Search


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MMsINC code: MMs00149760

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N1CCCCC1)C

InChI:

InChI=1/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5268 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -4.07088	SlogP: 2.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0901695	Sterimol/B1: 3.33507	Sterimol/B2: 4.04768	Sterimol/B3: 5.95362
Sterimol/B4: 6.89991	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 622.831	Positive charged surface: 457.929	Negative charged surface: 164.903	Volume: 356.75
Hydrophobic surface: 514.898	Hydrophilic surface: 107.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.