MMsINC Database Search


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MMsINC code: MMs03110001

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

o1nc(C)c(-c2nc(NCCc3c4cc(OC)ccc4[nH]c3)ccn2)c1C

InChI:

InChI=1/C20H21N5O2/c1-12-19(13(2)27-25-12)20-22-9-7-18(24-20)21-8-6-14-11-23-17-5-4-15(26-3)10-16(14)17/h4-5,7,9-11,23H,6,8H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6557 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.5239	SlogP: 3.89291	Reactive groups: 0

Topological Properties
Globularity: 0.0859082	Sterimol/B1: 3.11673	Sterimol/B2: 3.83151	Sterimol/B3: 6.03351
Sterimol/B4: 6.85992	Sterimol/L: 18.1602

Surface and Volume Properties
Accessible surface: 653.209	Positive charged surface: 442.002	Negative charged surface: 206.67	Volume: 351
Hydrophobic surface: 526.624	Hydrophilic surface: 126.585

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.