MMsINC Database Search


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MMsINC code: MMs00414845

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C21H28N4O3/c1-15-6-10-23-21(24-15)25-12-8-17(9-13-25)20(26)22-11-7-16-4-5-18(27-2)19(14-16)28-3/h4-6,10,14,17H,7-9,11-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7129 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -3.54184	SlogP: 2.37749	Reactive groups: 0

Topological Properties
Globularity: 0.0257766	Sterimol/B1: 2.98393	Sterimol/B2: 3.2297	Sterimol/B3: 4.15041
Sterimol/B4: 6.60077	Sterimol/L: 22.614

Surface and Volume Properties
Accessible surface: 712.124	Positive charged surface: 569.422	Negative charged surface: 142.703	Volume: 381
Hydrophobic surface: 627.324	Hydrophilic surface: 84.8

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.