MMsINC Database Search


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MMsINC code: MMs01693773

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1[nH]c2c(n1)cccc2)CCCCC

InChI:

InChI=1/C21H21N5O2/c1-2-3-8-13-26-20(28)15-10-5-4-9-14(15)18(25-26)19(27)24-21-22-16-11-6-7-12-17(16)23-21/h4-7,9-12H,2-3,8,13H2,1H3,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7252 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -6.66275	SlogP: 3.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0258603	Sterimol/B1: 2.23204	Sterimol/B2: 2.48305	Sterimol/B3: 3.81803
Sterimol/B4: 11.67	Sterimol/L: 18.4852

Surface and Volume Properties
Accessible surface: 663.45	Positive charged surface: 421.937	Negative charged surface: 241.513	Volume: 357.625
Hydrophobic surface: 508.143	Hydrophilic surface: 155.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.