MMsINC Database Search


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MMsINC code: MMs02613995

Type: Neutral
Formula: C₂₄H₃₁N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ncccc2)CC1)C1CCCCC1

InChI:

InChI=1/C24H31N5O/c30-24(18-9-3-1-4-10-18)29-16-12-20-19(17-29)23(28-14-7-2-8-15-28)27-22(26-20)21-11-5-6-13-25-21/h5-6,11,13,18H,1-4,7-10,12,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8697 kcal/mol

Physical Properties
Molecular Weight: 405.546 g/mol	logS: -4.90833	SlogP: 4.26027	Reactive groups: 0

Topological Properties
Globularity: 0.0700013	Sterimol/B1: 2.56196	Sterimol/B2: 3.64005	Sterimol/B3: 3.92789
Sterimol/B4: 11.6118	Sterimol/L: 18.2129

Surface and Volume Properties
Accessible surface: 701.348	Positive charged surface: 540.245	Negative charged surface: 161.103	Volume: 407.125
Hydrophobic surface: 633.71	Hydrophilic surface: 67.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.