MMsINC Database Search


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MMsINC code: MMs01583549

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(NC=1n2c(nc3c2cccc3)-c2c(N=1)cccc2)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C25H23N5O/c1-3-29(4-2)18-15-13-17(14-16-18)24(31)28-25-27-20-10-6-5-9-19(20)23-26-21-11-7-8-12-22(21)30(23)25/h5-16H,3-4H2,1-2H3,(H,27,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.709 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -7.62295	SlogP: 4.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0221197	Sterimol/B1: 2.00169	Sterimol/B2: 4.92274	Sterimol/B3: 5.5829
Sterimol/B4: 7.86103	Sterimol/L: 18.2077

Surface and Volume Properties
Accessible surface: 683.592	Positive charged surface: 402.861	Negative charged surface: 280.731	Volume: 402.25
Hydrophobic surface: 555.461	Hydrophilic surface: 128.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.