MMsINC Database Search


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MMsINC code: MMs03240704

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

OC(C(n1nnc2c1cccc2)c1ccc(N(C)C)cc1)c1ccncc1

InChI:

InChI=1/C21H21N5O/c1-25(2)17-9-7-15(8-10-17)20(21(27)16-11-13-22-14-12-16)26-19-6-4-3-5-18(19)23-24-26/h3-14,20-21,27H,1-2H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.341 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -3.0532	SlogP: 3.4063	Reactive groups: 0

Topological Properties
Globularity: 0.165331	Sterimol/B1: 2.27832	Sterimol/B2: 3.00986	Sterimol/B3: 5.4901
Sterimol/B4: 8.61079	Sterimol/L: 15.2134

Surface and Volume Properties
Accessible surface: 607.618	Positive charged surface: 408.99	Negative charged surface: 198.628	Volume: 351.875
Hydrophobic surface: 511.639	Hydrophilic surface: 95.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.