MMsINC Database Search


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MMsINC code: MMs01969455

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(Cc3ccccc3)c(C)c(c12)C)C

InChI:

InChI=1/C21H25N5O/c1-15-16(2)26(13-18-7-5-4-6-8-18)21-19(15)20(22-14-23-21)25-11-9-24(10-12-25)17(3)27/h4-8,14H,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.987 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -4.41192	SlogP: 3.03134	Reactive groups: 0

Topological Properties
Globularity: 0.0909893	Sterimol/B1: 2.74387	Sterimol/B2: 3.64019	Sterimol/B3: 4.26372
Sterimol/B4: 7.40981	Sterimol/L: 17.774

Surface and Volume Properties
Accessible surface: 620.546	Positive charged surface: 436.573	Negative charged surface: 180.867	Volume: 367
Hydrophobic surface: 512.932	Hydrophilic surface: 107.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.