MMsINC Database Search


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MMsINC code: MMs01866132

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(NCc1n2N=C(c3c(-c2nn1)cccc3)c1ccccc1)CC(C)C

InChI:

InChI=1/C21H21N5O/c1-14(2)12-19(27)22-13-18-23-24-21-17-11-7-6-10-16(17)20(25-26(18)21)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5265 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -6.20891	SlogP: 3.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0688211	Sterimol/B1: 2.24855	Sterimol/B2: 5.18	Sterimol/B3: 5.85171
Sterimol/B4: 6.68647	Sterimol/L: 17.2834

Surface and Volume Properties
Accessible surface: 648.197	Positive charged surface: 391.987	Negative charged surface: 256.21	Volume: 352.5
Hydrophobic surface: 507.075	Hydrophilic surface: 141.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.