MMsINC Database Search


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MMsINC code: MMs01800719

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)Cn1nnc2c1cccc2)C

InChI:

InChI=1/C21H21N5O2/c1-24-11-10-16-15-6-2-4-8-18(15)25(20(16)21(24)28)12-14(27)13-26-19-9-5-3-7-17(19)22-23-26/h2-9,14,27H,10-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2816 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -3.20331	SlogP: 2.60797	Reactive groups: 0

Topological Properties
Globularity: 0.0876021	Sterimol/B1: 2.14384	Sterimol/B2: 3.27749	Sterimol/B3: 3.92447
Sterimol/B4: 10.4638	Sterimol/L: 15.0537

Surface and Volume Properties
Accessible surface: 616.875	Positive charged surface: 392.287	Negative charged surface: 219.122	Volume: 356
Hydrophobic surface: 513.376	Hydrophilic surface: 103.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.