MMsINC Database Search


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MMsINC code: MMs01936677

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H25N5O/c1-17-5-7-18(8-6-17)19-14-21-20(22(30)15-19)16-26-24(27-21)29-12-10-28(11-13-29)23-4-2-3-9-25-23/h2-9,16,19H,10-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.318 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.44207	SlogP: 3.41929	Reactive groups: 0

Topological Properties
Globularity: 0.0332456	Sterimol/B1: 2.31169	Sterimol/B2: 3.45078	Sterimol/B3: 3.61403
Sterimol/B4: 8.4744	Sterimol/L: 21.7574

Surface and Volume Properties
Accessible surface: 692.228	Positive charged surface: 497.186	Negative charged surface: 195.042	Volume: 392.75
Hydrophobic surface: 601.636	Hydrophilic surface: 90.592

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

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.