MMsINC Database Search


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MMsINC code: MMs00993020

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(NCCc1ccccc1)CCC=1C(=Nc2n(nc3nc(cc(c23)C)C)C=1C)C

InChI:

InChI=1/C24H27N5O/c1-15-14-16(2)26-23-22(15)24-27-17(3)20(18(4)29(24)28-23)10-11-21(30)25-13-12-19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.211 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.60504	SlogP: 4.52421	Reactive groups: 0

Topological Properties
Globularity: 0.027463	Sterimol/B1: 2.59017	Sterimol/B2: 2.9979	Sterimol/B3: 4.2523
Sterimol/B4: 6.97878	Sterimol/L: 23.64

Surface and Volume Properties
Accessible surface: 729.731	Positive charged surface: 449.335	Negative charged surface: 275.109	Volume: 405.5
Hydrophobic surface: 625.537	Hydrophilic surface: 104.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.