MMsINC Database Search


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MMsINC code: MMs01154067

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C20H27N5O/c1-5-15-7-9-16(10-8-15)23-20(26)25-12-11-18-17(13-25)19(24(4)6-2)22-14(3)21-18/h7-10H,5-6,11-13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4492 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -3.87706	SlogP: 3.66006	Reactive groups: 0

Topological Properties
Globularity: 0.0578906	Sterimol/B1: 3.64191	Sterimol/B2: 4.02392	Sterimol/B3: 4.41449
Sterimol/B4: 6.11275	Sterimol/L: 18.4443

Surface and Volume Properties
Accessible surface: 658.299	Positive charged surface: 482.002	Negative charged surface: 176.297	Volume: 360.625
Hydrophobic surface: 549.546	Hydrophilic surface: 108.753

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.