MMsINC Database Search


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MMsINC code: MMs01215976

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1ccccc1C)N1CCN(CC1)c1nc(nc(C)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H29N5O/c1-17-9-11-21(12-10-17)23-26-20(4)19(3)24(28-23)29-13-15-30(16-14-29)25(31)27-22-8-6-5-7-18(22)2/h5-12H,13-16H2,1-4H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.896 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.20082	SlogP: 4.73138	Reactive groups: 0

Topological Properties
Globularity: 0.0712774	Sterimol/B1: 2.15354	Sterimol/B2: 3.67463	Sterimol/B3: 4.82199
Sterimol/B4: 11.5739	Sterimol/L: 18.3056

Surface and Volume Properties
Accessible surface: 733.469	Positive charged surface: 482.315	Negative charged surface: 245.752	Volume: 420
Hydrophobic surface: 679.591	Hydrophilic surface: 53.878

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.