MMsINC Database Search


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MMsINC code: MMs03449193

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c(N(C)c2c(cc(cc2C)C)C)ccnc1Nc1ccc(cc1)C#N

InChI:

InChI=1/C21H21N5/c1-14-11-15(2)20(16(3)12-14)26(4)19-9-10-23-21(25-19)24-18-7-5-17(13-22)6-8-18/h5-12H,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9094 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -5.71812	SlogP: 4.78504	Reactive groups: 0

Topological Properties
Globularity: 0.0899951	Sterimol/B1: 2.63515	Sterimol/B2: 3.80417	Sterimol/B3: 5.33758
Sterimol/B4: 5.93647	Sterimol/L: 19.504

Surface and Volume Properties
Accessible surface: 622.116	Positive charged surface: 411.815	Negative charged surface: 210.302	Volume: 350.875
Hydrophobic surface: 505.335	Hydrophilic surface: 116.781

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: 1

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Ions/Tautomers related molecules: no related molecules available.