MMsINC Database Search


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MMsINC code: MMs00416455

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O(C)c1cc(OC)ccc1CNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C21H28N4O3/c1-14-11-15(2)24-21(23-14)25-9-7-16(8-10-25)20(26)22-13-17-5-6-18(27-3)12-19(17)28-4/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9637 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -3.79376	SlogP: 2.90984	Reactive groups: 0

Topological Properties
Globularity: 0.0650058	Sterimol/B1: 3.01966	Sterimol/B2: 3.44116	Sterimol/B3: 5.20621
Sterimol/B4: 6.92727	Sterimol/L: 20.347

Surface and Volume Properties
Accessible surface: 702.098	Positive charged surface: 549.055	Negative charged surface: 153.043	Volume: 379.375
Hydrophobic surface: 622.157	Hydrophilic surface: 79.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.